2,4-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 458479
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1c(nc(nc1)C)C)N
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H18N4O3S/c1-10-14(9-18-11(2)19-10)15(20)17-8-7-12-3-5-13(6-4-12)23(16,21)22/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H2,16,21,22)
• InChIKey: OLDCPFCILKJERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4389609
• LogD (pH = 7.4): 0.43863022
• Log P: 0.43922874
• 摩尔折射率: 87.4388 cm^3
• 极化性: 33.507072 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: -0.29
• LOG S: -2.7
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5