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

• ChemBase编号: 388708
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C13H16N4O2S/c1-9-3-4-10(12(19)16-9)11(18)14-6-8-20-13-15-5-7-17(13)2/h3-5,7H,6,8H2,1-2H3,(H,14,18)(H,16,19)
• InChIKey: DKRBOHYDWSWUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7523775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.004977309
• LogD (pH = 7.4): 0.17956245
• Log P: 0.18261978
• 摩尔折射率: 81.0335 cm^3
• 极化性: 29.781633 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.64
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5