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

• ChemBase编号: 679282
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N(CCc1ccccn1)C)C1CCCCC1
• InChI: InChI=1S/C25H34N4O3/c1-3-4-14-27-24(31)21-17-29(20-11-6-5-7-12-20)18-22(23(21)30)25(32)28(2)16-13-19-10-8-9-15-26-19/h8-10,15,17-18,20H,3-7,11-14,16H2,1-2H3,(H,27,31)
• InChIKey: XEAQTHWVQMIOBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.290541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7929103
• LogD (pH = 7.4): 2.8362992
• Log P: 2.8368835
• 摩尔折射率: 124.9149 cm^3
• 极化性: 47.94843 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -6.65
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7