N-cyclopropyl-4-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 716011
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: S(=O)(=O)(NC(c1ncncc1)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC(c1ccncn1)C)NC1CC1
• InChI: InChI=1S/C16H18N4O3S/c1-11(15-8-9-17-10-18-15)20-24(22,23)14-6-2-12(3-7-14)16(21)19-13-4-5-13/h2-3,6-11,13,20H,4-5H2,1H3,(H,19,21)
• InChIKey: XRVREDOGMBZMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[1-(4-pyrimidinyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.869213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79399383
• LogD (pH = 7.4): 0.7927285
• Log P: 0.79403245
• 摩尔折射率: 89.5475 cm^3
• 极化性: 34.765217 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: 0.01
• LOG S: -3.04
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5