2-cyclopropyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 772048
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cnc(nc2)C2CC2)cc1)N
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H16N4O3S/c16-23(21,22)13-5-1-10(2-6-13)7-19-15(20)12-8-17-14(18-9-12)11-3-4-11/h1-2,5-6,8-9,11H,3-4,7H2,(H,19,20)(H2,16,21,22)
• InChIKey: ORJFIQGVXOLROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-cyclopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.21667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6793839
• LogD (pH = 7.4): 0.67879355
• Log P: 0.6793985
• 摩尔折射率: 85.4915 cm^3
• 极化性: 32.86393 Å^3
• 极化表面积: 115.04 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: -0.31
• LOG S: -2.67
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5