N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 712994
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)NCCn1cnc(c1C)C
• InChI: InChI=1S/C14H18N4O2/c1-9-6-12(7-13(19)17-9)14(20)15-4-5-18-8-16-10(2)11(18)3/h6-8H,4-5H2,1-3H3,(H,15,20)(H,17,19)
• InChIKey: ISIQTAFZQJRGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.967074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6540414
• LogD (pH = 7.4): -0.85678846
• Log P: -0.69141966
• 摩尔折射率: 78.2642 cm^3
• 极化性: 28.473171 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: -0.37
• LOG S: -2.19
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4