N3-(2-methylpropyl)-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 634564
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccncc1)c1ccccc1)C(C)C)C
• InChI: InChI=1S/C26H30N4O3/c1-17(2)14-28-25(32)21-15-30(18(3)4)16-22(24(21)31)26(33)29-23(19-8-6-5-7-9-19)20-10-12-27-13-11-20/h5-13,15-18,23H,14H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: ZWPKXPYLJJEFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.846974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8671978
• LogD (pH = 7.4): 2.9719157
• Log P: 2.9734797
• 摩尔折射率: 128.1476 cm^3
• 极化性: 49.052883 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -6.37
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6