1-(cyclohexylmethyl)-N3-cyclopropyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 423718
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1nc(ccc1)C)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N4O3/c1-16-6-5-9-19(26-16)12-25-23(30)20-14-28(13-17-7-3-2-4-8-17)15-21(22(20)29)24(31)27-18-10-11-18/h5-6,9,14-15,17-18H,2-4,7-8,10-13H2,1H3,(H,25,30)(H,27,31)
• InChIKey: PDZLQCUFZBLJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-cyclopropyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-cyclopropyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-cyclopropyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.592166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8778954
• LogD (pH = 7.4): 1.9630388
• Log P: 1.9642432
• 摩尔折射率: 117.9787 cm^3
• 极化性: 45.30716 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -6.12
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7