N3-cycloheptyl-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 618523
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCCCC2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-14(2)11-24-12-17(20(26)22-15(3)4)19(25)18(13-24)21(27)23-16-9-7-5-6-8-10-16/h12-16H,5-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: PMQYDMVMHUNJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.075663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9262774
• LogD (pH = 7.4): 2.926278
• Log P: 2.926278
• 摩尔折射率: 107.0243 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.86
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4