4,6-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 326363
• 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(cc1C)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C14H18N4O2S/c1-9-8-10(2)17-13(20)11(9)12(19)15-5-7-21-14-16-4-6-18(14)3/h4,6,8H,5,7H2,1-3H3,(H,15,19)(H,17,20)
• InChIKey: YBSCTNAUVMSXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24833958
• LogD (pH = 7.4): 0.42300543
• Log P: 0.42598104
• 摩尔折射率: 85.3155 cm^3
• 极化性: 31.61605 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: 0.59
• LOG S: -1.94
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5