5,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 479991
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O2S/c1-8-5-11(13(20)17-9(8)2)12(19)15-6-10-7-16-14(21-4)18(10)3/h5,7H,6H2,1-4H3,(H,15,19)(H,17,20)
• InChIKey: UIUFWSCFQSVKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43367305
• LogD (pH = 7.4): 0.52696276
• Log P: 0.52841985
• 摩尔折射率: 85.5134 cm^3
• 极化性: 31.612127 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.9
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4