2-(pyrrolidin-1-yl)-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 685261
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cnc(nc2)N2CCCC2)cc1)N
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N5O3S/c17-25(23,24)14-5-3-12(4-6-14)9-18-15(22)13-10-19-16(20-11-13)21-7-1-2-8-21/h3-6,10-11H,1-2,7-9H2,(H,18,22)(H2,17,23,24)
• InChIKey: HCDFHWHUNARWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyrrolidin-1-yl)-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.64711875
• LogD (pH = 7.4): 0.64659655
• Log P: 0.64718306
• 摩尔折射率: 95.3835 cm^3
• 极化性: 35.926495 Å^3
• 极化表面积: 118.28 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5