![C21H21N3O6 timidin, α- [(1-naphtalenylmethyl) amino]- α-OXO- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C21H21N3O6 timidin, α- [(1-naphthalenylmethyl) amino]- α-oxo- (ACI) chin an tap imaj](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine.png)
C21H21N3O6 timidin, α- [(1-naphtalenylmethyl) amino]- α-OXO- (ACI)
Nimewo rejis CAS
1262015-90-6
| Kle pwopriyete fizik | Valè | Kondisyon |
| Pwa molekilè | 411.41 | - |
| Dansite (prevwa) | 1.460 ± 0.06 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
| PKA (prevwa) | 8.23 ± 0.10 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
O = c1nc (= o) n (c = c1c (= o) ncc2 = cc = cc = 3c = cc = cc32) c4oc (co) c (o) c4
Souri izomèr
O = C1N (C = C (C (NCC = 2C3 = C (C = CC2) C = CC = C3) = O) C (= O) N1) [C @@ H] 4O [C@H] (CO) [C @@ H] (O) C4
Inchi
Inchi = 1S/C21H21N3O6/C25-11-17-16 (26) 8-18 (30-17) 24-10-15 (20 (28) 23-21 (24) 29) 19 (27) 22-9-13-6-3-5-12-4-1-2-7-14 (12) 13/h1- 7,10,16-18,25-26h, 8-9,11h2, (H, 22,27) (H, 23,28,29)/T16-, 17+, 18+/m0/s1
Inchi kle
Uudhoszawihgtb-rccfbdprsa-n
3 Lòt non pou sibstans sa a
α -[(1 -naphthalenylmethyl) amino] -α -oxothymidine (ACI); (Napdu); 87: PN: WO2020081510 SEQID: 87 reklame sekans
Pwopriyete ki disponib
Biolojik
Chimik
Densite
Lipinski
Estrikti ki gen rapò
| Posesyon | Valè | Kondisyon | Sous |
| Faktè bioconcentration | 3.23 | Ph 1; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 3.23 | pH 2; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 3.23 | pH 3; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 3.23 | pH 4; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 3.23 | pH 5; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 3.19 | pH 6; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2.85 | pH 7; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.40 | pH 8; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.0 | pH 9; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.0 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
| Valè pwopriyete kondisyon sous |
| KOC 80.5 Ph 1; Temp: 25 ° C (1) ACD |
| KOC 80.5 pH 2; Temp: 25 ° C (1) ACD |
| KOC 80.5 pH 3; Temp: 25 ° C (1) ACD |
| KOC 80.5 pH 4; Temp: 25 ° C (1) ACD |
| KOC 80.4 pH 5; Temp: 25 ° C (1) ACD |
| KOC 79.5 pH 6; Temp: 25 ° C (1) ACD |
| KOC 71.1 pH 7; Temp: 25 ° C (1) ACD |
| KOC 34.9 pH 8; Temp: 25 ° C (1) ACD |
| KOC 6.35 pH 9; Temp: 25 ° C (1) ACD |
| KOC 1.39 pH 10; Temp: 25 ° C (1) ACD |
| Logd 0.97 pH 1; Temp: 25 ° C (1) ACD |
| Logd 0.97 pH 2; Temp: 25 ° C (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Logd | 0.97 | pH 3; Tan: 25 ° C | (1) ACD |
| Logd | 0.97 | pH 4; Tan: 25 ° C | (1) ACD |
| Logd | 0.97 | pH 5; Tan: 25 ° C | (1) ACD |
| Logd | 0.97 | pH 6; Tan: 25 ° C | (1) ACD |
| Logd | 0.92 | pH 7; Tan: 25 ° C | (1) ACD |
| Logd | 0.61 | pH 8; Tan: 25 ° C | (1) ACD |
| Logd | -0.13 | pH 9; Tan: 25 ° C | (1) ACD |
| Logd | -0.79 | pH 10; Tan: 25 ° C | (1) ACD |
| logp | 0.973 ± 0.586 | Tan: 25 ° C | (1) ACD |
| Mas solubilite intrinsèques | 5.3 x 10-3 g/l | Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.3 x 10-3 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.3 x 10-3 g/l | pH 2; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.3 x 10-3 g/l | pH 3; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.3 x 10-3 g/l | pH 4; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.3 x 10-3 g/l | pH 5; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.3 x 10-3 g/l | pH 6; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-3 g/l | pH 7; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.012 g/l | pH 8; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.066 g/l | pH 9; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.30 g/l | pH 10; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.3 x 10-3 g/l | PH dlo unbuffered 6.37; Tan: 25 ° C | (1) ACD |
| Molar intrinsèques solubility | 1.3 x 10-5 mol/l | Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.3 x 10-5 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.3 x 10-5 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.3 x 10-5 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.3 x 10-5 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.3 x 10-5 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.3 x 10-5 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.4 x 10-5 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 2.9 x 10-5 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.6 x 10-4 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.4 x 10-4 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Solubilite molè | 1.3 x 10-5 mol/l | PH dlo unbuffered 6.37; Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 411.41 | ||
| pka | 8.23 ± 0.10 | Pifò asid tanperati: 25 ° C | (1) ACD |
| pka | -1.90 ± 0.20 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
| Posesyon | Valè | Kondisyon | Sous |
| Densite | 1.460 ± 0.06 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
| Volim molè | 281.6 ± 3.0 cm3/mol | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
| Posesyon | Valè | Kondisyon | Sous |
| Lib lib wotasyon | 7 | (1) ACD | |
| H akseptab | 9 | (1) ACD | |
| H donatè | 4 | (1) ACD | |
| H donatè/aksepte sòm | 13 | (1) ACD | |
| logp | 0.973 ± 0.586 | Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 411.41 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
| Posesyon | Valè | Sous kondisyon |
| Zòn sifas polè | 128 A2 | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1 H NMR
13 C NMR
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