6-{[ethyl(methyl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 326391
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H22N4O4S/c1-3-21(2)11-13-6-9-15(17(23)20-13)16(22)19-10-12-4-7-14(8-5-12)26(18,24)25/h4-9H,3,10-11H2,1-2H3,(H,19,22)(H,20,23)(H2,18,24,25)
• InChIKey: LSWPJCJYAWSRTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.899862
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9954624
• LogD (pH = 7.4): -1.2250715
• Log P: -0.42794043
• 摩尔折射率: 101.4472 cm^3
• 极化性: 38.628727 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.47
• LOG S: -2.01
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 7