6-[(dimethylamino)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 729220
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(c(=O)[nH]c(cc1)CN(C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H20N4O4S/c1-20(2)10-12-5-8-14(16(22)19-12)15(21)18-9-11-3-6-13(7-4-11)25(17,23)24/h3-8H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H2,17,23,24)
• InChIKey: MGJDTIUNSHXWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(dimethylamino)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-6-[(dimethylamino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.896859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1016817
• LogD (pH = 7.4): -1.3638892
• Log P: -0.7847484
• 摩尔折射率: 96.6986 cm^3
• 极化性: 36.795704 Å^3
• 极化表面积: 121.6 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: 5
• 质子供体: 3
• Log P: -2.01
• LOG S: -1.45
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 6