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

• ChemBase编号: 547913
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N(CCc1nc2c([nH]1)cccc2C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H22N4O2/c1-4-23(19(25)14-8-9-17(24)22(3)12-14)11-10-16-20-15-7-5-6-13(2)18(15)21-16/h5-9,12H,4,10-11H2,1-3H3,(H,20,21)
• InChIKey: XYYVFZAJLDATOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1257894
• LogD (pH = 7.4): 1.499088
• Log P: 1.5071412
• 摩尔折射率: 97.8961 cm^3
• 极化性: 37.87028 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.04
• LOG S: -2.55
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5