3-[(pyrimidin-4-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 523756
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S(=O)(=O)(NCc1ncncc1)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccncn1)NC1CNCC1
• InChI: InChI=1S/C16H19N5O3S/c22-16(21-14-5-6-17-9-14)12-2-1-3-15(8-12)25(23,24)20-10-13-4-7-18-11-19-13/h1-4,7-8,11,14,17,20H,5-6,9-10H2,(H,21,22)
• InChIKey: BBBJDNAMDOXFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyrimidin-4-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-[(pyrimidin-4-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-{[(pyrimidin-4-ylmethyl)amino]sulfonyl}-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.755816
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8867526
• LogD (pH = 7.4): -3.3964972
• Log P: -1.4243869
• 摩尔折射率: 93.1334 cm^3
• 极化性: 36.29455 Å^3
• 极化表面积: 113.08 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: 6
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.33
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5