N-{[4-(dimethylsulfamoyl)phenyl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 518835
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc(ncc2)NC)cc1)N(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H20N4O3S/c1-17-15-10-13(8-9-18-15)16(21)19-11-12-4-6-14(7-5-12)24(22,23)20(2)3/h4-10H,11H2,1-3H3,(H,17,18)(H,19,21)
• InChIKey: FNIOZPGXTFZCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-{4-[(dimethylamino)sulfonyl]benzyl}-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.250723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5793109
• LogD (pH = 7.4): 0.67362505
• Log P: 0.6749814
• 摩尔折射率: 94.9474 cm^3
• 极化性: 35.665516 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5