3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol

• ChemBase编号: 5933
• 分子式: C23H32N6O4S
• 平均质量: 488.60298
• 单一同位素质量: 488.22057453
• SMILES: O=S(=O)(CCNCCCO)c1ccc(cc1)Nc1nc(c2nc[nH]c2n1)OCC1CCCCC1
• Canonical SMILES: OCCCNCCS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
• InChIKey: AMFGILNPFBVREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol
• IUPAC传统名: 3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol
• 别名: 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL

登记号

• PubChem SID: 160969358; 99444780
• PubChem CID: 6852201

理论计算性质

JChem

• Acid pKa: 9.023945
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.27563918
• LogD (pH = 7.4): 1.5649805
• Log P: 2.0317373
• 摩尔折射率: 129.9284 cm^3
• 极化性: 51.29301 Å^3
• 极化表面积: 142.12 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.2
• 溶解度: 3.05e-02 g/l

详细说明

DrugBank - DB08309

Drug information: experimental