N-cyclopentyl-4-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 621002
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NCc1ncncc1)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccncn1)NC1CCCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-14-3-1-2-4-14)13-5-7-16(8-6-13)25(23,24)20-11-15-9-10-18-12-19-15/h5-10,12,14,20H,1-4,11H2,(H,21,22)
• InChIKey: IGJSDGTZTPVTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopentyl-4-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclopentyl-4-{[(4-pyrimidinylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.878673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1143665
• LogD (pH = 7.4): 1.1131296
• Log P: 1.1144055
• 摩尔折射率: 94.2556 cm^3
• 极化性: 36.598137 Å^3
• 极化表面积: 101.05 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: 0.79
• LOG S: -2.5
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5