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

• ChemBase编号: 484640
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nc(nc2)C2CC2)O)cc1)N
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H16N4O4S/c16-24(22,23)11-5-1-9(2-6-11)7-18-14(20)12-8-17-13(10-3-4-10)19-15(12)21/h1-2,5-6,8,10H,3-4,7H2,(H,18,20)(H2,16,22,23)(H,17,19,21)
• InChIKey: LKJDHNFBFGHBNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.13406
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6763117
• LogD (pH = 7.4): 1.6755834
• Log P: 1.6763229
• 摩尔折射率: 87.7859 cm^3
• 极化性: 33.520416 Å^3
• 极化表面积: 135.27 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: -0.02
• LOG S: -3.03
• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 5