1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 512408
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C13H20N2O4S/c1-10(2)9-20(18,19)7-6-14-13(17)11-4-5-12(16)15(3)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,17)
• InChIKey: KKWCQQSJBULBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxopyridine-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.149105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8314904
• LogD (pH = 7.4): -0.8314898
• Log P: -0.8314898
• 摩尔折射率: 77.3887 cm^3
• 极化性: 30.119602 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.96
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6