1-(cyclohexylmethyl)-N3-cyclopropyl-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 790425
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c34-27-24(28(35)31-23-11-12-23)18-33(17-20-7-3-1-4-8-20)19-25(27)29(36)32-26(21-9-5-2-6-10-21)22-13-15-30-16-14-22/h2,5-6,9-10,13-16,18-20,23,26H,1,3-4,7-8,11-12,17H2,(H,31,35)(H,32,36)
• InChIKey: GMGVAXOXIMYOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.81927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4293594
• LogD (pH = 7.4): 3.5340774
• Log P: 3.5356414
• 摩尔折射率: 138.1922 cm^3
• 极化性: 53.120735 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: 2.15
• LOG S: -7.5
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8