N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 663331
• 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)CC(C)C)C(=O)NCCc1cnccc1)C(=O)NC1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2cccnc2)c(=O)c(c1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)14-28-15-20(23(30)26-12-10-18-7-6-11-25-13-18)22(29)21(16-28)24(31)27-19-8-4-3-5-9-19/h6-7,11,13,15-17,19H,3-5,8-10,12,14H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: OOXBKMYWMAWXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[2-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-isobutyl-4-oxo-N'-[2-(3-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.871511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4128964
• LogD (pH = 7.4): 2.5024827
• Log P: 2.5037882
• 摩尔折射率: 120.4666 cm^3
• 极化性: 46.108223 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -6.33
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7