N3-cyclohexyl-N5-cyclopropyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 858749
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)c(C(=O)NC2CCCCC2)cn(c1)CC(C)C)C(=O)NC1CC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCCC2)c(=O)c(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)10-23-11-16(19(25)21-14-6-4-3-5-7-14)18(24)17(12-23)20(26)22-15-8-9-15/h11-15H,3-10H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: HDCRKSAMLZCEPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.989356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1738904
• LogD (pH = 7.4): 2.1738908
• Log P: 2.1738908
• 摩尔折射率: 100.4671 cm^3
• 极化性: 38.5362 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: 1.17
• LOG S: -5.54
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5