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

• ChemBase编号: 629758
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1ccncc1)c1ccccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccncc1)c1ccccc1)C1CCCC1)C)C
• InChI: InChI=1S/C29H34N4O3/c1-20(2)17-32(3)29(36)25-19-33(23-11-7-8-12-23)18-24(27(25)34)28(35)31-26(21-9-5-4-6-10-21)22-13-15-30-16-14-22/h4-6,9-10,13-16,18-20,23,26H,7-8,11-12,17H2,1-3H3,(H,31,35)
• InChIKey: HIIKMOOFSXCKLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6721923
• LogD (pH = 7.4): 3.7769108
• Log P: 3.7784746
• 摩尔折射率: 140.2901 cm^3
• 极化性: 53.84925 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.77
• LOG S: -6.86
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7