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

• ChemBase编号: 425567
• 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)NCCc1ncccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCCc1ccccn1
• InChI: InChI=1S/C24H32N4O3/c1-24(2,3)27-23(31)20-16-28(18-10-5-4-6-11-18)15-19(21(20)29)22(30)26-14-12-17-9-7-8-13-25-17/h7-9,13,15-16,18H,4-6,10-12,14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: NWHYDCCRKMQNGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.299271
• LogD (pH = 7.4): 2.3426833
• Log P: 2.3432682
• 摩尔折射率: 119.9502 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: 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: -7.12
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7