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

• ChemBase编号: 783953
• 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)NCCc1cnccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C24H32N4O3/c1-24(2,3)27-23(31)20-16-28(18-9-5-4-6-10-18)15-19(21(20)29)22(30)26-13-11-17-8-7-12-25-14-17/h7-8,12,14-16,18H,4-6,9-11,13H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: ZKLNHGCMEUMSCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.861679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.222553
• LogD (pH = 7.4): 2.3121393
• Log P: 2.3134449
• 摩尔折射率: 120.528 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -6.79
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7