N3-tert-butyl-1-cyclohexyl-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 595803
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1cnccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C23H30N4O3/c1-23(2,3)26-22(30)19-15-27(17-9-5-4-6-10-17)14-18(20(19)28)21(29)25-13-16-8-7-11-24-12-16/h7-8,11-12,14-15,17H,4-6,9-10,13H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: JTVWOSXDMZLYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-4-oxo-N'-(3-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.721615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9522549
• LogD (pH = 7.4): 2.0237699
• Log P: 2.0247836
• 摩尔折射率: 115.773 cm^3
• 极化性: 44.267174 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -6.31
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6