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

• ChemBase编号: 640845
• 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)C1CCCCC1)C(=O)NCCc1ccncc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccncc1)C1CCCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)14-27-24(31)21-16-28(19-6-4-3-5-7-19)15-20(22(21)29)23(30)26-13-10-18-8-11-25-12-9-18/h8-9,11-12,15-17,19H,3-7,10,13-14H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: XFYBXFOSYXCALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.84
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.41

JChem

• 摩尔折射率: 120.4666 cm^3
• 极化性: 46.108067 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
• Acid pKa: 14.97271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.387493
• LogD (pH = 7.4): 2.502052
• Log P: 2.5037882