3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

• ChemBase编号: 5872
• 分子式: C18H22N6O3S
• 平均质量: 402.47068
• 单一同位素质量: 402.14740959
• SMILES: c1(Nc2cc(ccc2)S(=O)(=O)N)nc(OCC2CCCCC2)c2nc[nH]c2n1
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
• InChIKey: BKDUVKJYBJDZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide
• IUPAC传统名: 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
• 别名: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE

登记号

• PubChem SID: 99444719; 160969299
• PubChem CID: 447655

理论计算性质

JChem

• Acid pKa: 8.947183
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.8423517
• LogD (pH = 7.4): 2.9485211
• Log P: 2.9792678
• 摩尔折射率: 104.6972 cm^3
• 极化性: 41.089516 Å^3
• 极化表面积: 135.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.29
• LOG S: -4.31
• 溶解度: 1.97e-02 g/l

详细说明

DrugBank - DB08248

Drug information: experimental