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

• ChemBase编号: 500718
• 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)CC1CCCCC1)C(=O)NCCc1ncccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)27-24(31)21-16-28(14-18-8-4-3-5-9-18)15-20(22(21)29)23(30)26-13-11-19-10-6-7-12-25-19/h6-7,10,12,15-18H,3-5,8-9,11,13-14H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: JIFKURQWRHFGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.333707
• LogD (pH = 7.4): 2.3771195
• Log P: 2.3777041
• 摩尔折射率: 120.0428 cm^3
• 极化性: 46.10872 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: -6.7
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7