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

• ChemBase编号: 571532
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nc(nc2)N(C)C)C)cc1)N
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S/c1-10-13(9-18-15(19-10)20(2)3)14(21)17-8-11-4-6-12(7-5-11)24(16,22)23/h4-7,9H,8H2,1-3H3,(H,17,21)(H2,16,22,23)
• InChIKey: DXEUQZIDPUUJGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3717571
• LogD (pH = 7.4): 0.3721576
• Log P: 0.37275577
• 摩尔折射率: 92.434 cm^3
• 极化性: 34.736156 Å^3
• 极化表面积: 118.28 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: 0.91
• LOG S: -2.52
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5