5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 860426
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1nc(ccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2cccc(n2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-4-18(3)28-15-20(23(30)25-14-19-11-9-10-17(2)26-19)22(29)21(16-28)24(31)27-12-7-5-6-8-13-27/h9-11,15-16,18H,4-8,12-14H2,1-3H3,(H,25,30)
• InChIKey: ZAANYZDIZNXZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.68372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1125631
• LogD (pH = 7.4): 2.1977072
• Log P: 2.1989117
• 摩尔折射率: 120.3536 cm^3
• 极化性: 46.031513 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.43
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5