N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 756234
• 分子式: C15H18N6O2S2
• 平均质量: 378.47242
• 单一同位素质量: 378.09326585
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(c2c3c([nH]cn3)ncn2)CCC1
• Canonical SMILES: O=S(=O)(c1cccs1)NCC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H18N6O2S2/c22-25(23,12-4-2-6-24-12)20-7-11-3-1-5-21(8-11)15-13-14(17-9-16-13)18-10-19-15/h2,4,6,9-11,20H,1,3,5,7-8H2,(H,16,17,18,19)
• InChIKey: GILQZSXOBZPAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.760836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3822945
• LogD (pH = 7.4): 1.4742857
• Log P: 1.4941418
• 摩尔折射率: 95.888 cm^3
• 极化性: 37.2892 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.7
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4