N-ethyl-6-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 626207
• 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(cc1)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc([nH]c1=O)C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H22N4O2/c1-4-23(19(25)14-7-6-13(3)20-18(14)24)10-9-17-21-15-8-5-12(2)11-16(15)22-17/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: NEJBSGOHYOWGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-ethyl-6-methyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.731335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1977171
• LogD (pH = 7.4): 1.6273901
• Log P: 1.637727
• 摩尔折射率: 98.8936 cm^3
• 极化性: 37.868576 Å^3
• 极化表面积: 78.09 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: 1.2
• LOG S: -2.69
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5