2-tert-butyl-4-hydroxy-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 526669
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1c(nc(nc1)C(C)(C)C)O)N
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H22N4O4S/c1-17(2,3)16-20-10-13(15(23)21-16)14(22)19-9-8-11-4-6-12(7-5-11)26(18,24)25/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H2,18,24,25)(H,20,21,23)
• InChIKey: AMIBCNQUBZLWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.138851
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.01096
• LogD (pH = 7.4): 3.0102394
• Log P: 3.010971
• 摩尔折射率: 98.8441 cm^3
• 极化性: 37.891212 Å^3
• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 6