3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-cyclopentylbenzamide

• ChemBase编号: 643783
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCc1c(nccc1)N)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1N)NC1CCCC1
• InChI: InChI=1S/C18H22N4O3S/c19-17-14(6-4-10-20-17)12-21-26(24,25)16-9-3-5-13(11-16)18(23)22-15-7-1-2-8-15/h3-6,9-11,15,21H,1-2,7-8,12H2,(H2,19,20)(H,22,23)
• InChIKey: LSYSKIXXIDDPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-cyclopentylbenzamide
• IUPAC传统名: 3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-cyclopentylbenzamide
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}sulfonyl)-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 9.869316
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5480978
• LogD (pH = 7.4): 1.4469498
• Log P: 1.5043031
• 摩尔折射率: 100.9705 cm^3
• 极化性: 38.614803 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 5