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

• ChemBase编号: 525792
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-12-11-13(2)21-19(25)17(12)18(24)20-10-6-9-16-22-14-7-4-5-8-15(14)23(16)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: ITGXKSNUIMNFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1153158
• LogD (pH = 7.4): 1.2964934
• Log P: 1.2995201
• 摩尔折射率: 98.1408 cm^3
• 极化性: 37.86733 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: 1.07
• LOG S: -2.58
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5