1-cyclohexyl-N3-cyclopropyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 325028
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1c(cc(cc1)OC)OC)C(=O)NC1CC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C25H31N3O5/c1-32-19-11-8-16(22(12-19)33-2)13-26-24(30)20-14-28(18-6-4-3-5-7-18)15-21(23(20)29)25(31)27-17-9-10-17/h8,11-12,14-15,17-18H,3-7,9-10,13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: IMSOVGPUHGANMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-cyclopropyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-cyclopropyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-N'-(2,4-dimethoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.582961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.338718
• LogD (pH = 7.4): 2.3387182
• Log P: 2.3387184
• 摩尔折射率: 124.2619 cm^3
• 极化性: 47.651695 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -6.51
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6