4,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 838042
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(ccs1)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCc1sccc1C
• InChI: InChI=1S/C14H16N2O2S/c1-8-4-5-19-11(8)7-15-13(17)12-9(2)6-10(3)16-14(12)18/h4-6H,7H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: GBZWYNBAULHTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034431
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6170471
• LogD (pH = 7.4): 1.616959
• Log P: 1.6170483
• 摩尔折射率: 77.4833 cm^3
• 极化性: 28.53482 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.46
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3