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

• ChemBase编号: 322040
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C24H34N4O3/c1-17(2)7-13-27-24(31)21-16-28(14-18(3)4)15-20(22(21)29)23(30)26-10-5-6-19-8-11-25-12-9-19/h8-9,11-12,15-18H,5-7,10,13-14H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: LXSXQBIEWGMFKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6433039
• LogD (pH = 7.4): 2.7582612
• Log P: 2.7600045
• 摩尔折射率: 122.4756 cm^3
• 极化性: 46.833973 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -6.73
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 9