4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

• ChemBase编号: 4779
• 分子式: C18H22N6O3S
• 平均质量: 402.47068
• 单一同位素质量: 402.14740959
• SMILES: c1(nc(OCC2CCCCC2)c2nc[nH]c2n1)Nc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
• InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide
• IUPAC传统名: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
• 别名: O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE

登记号

• PubChem SID: 160968211; 99443597
• PubChem CID: 4566

理论计算性质

JChem

• Acid pKa: 8.961516
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.8426037
• LogD (pH = 7.4): 2.9489174
• Log P: 2.9792678
• 摩尔折射率: 104.6972 cm^3
• 极化性: 41.08887 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: -4.33
• 溶解度: 1.89e-02 g/l

详细说明

DrugBank - DB07126

Drug information: experimental