N5-tert-butyl-N3-cyclohexyl-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 481565
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C21H33N3O3/c1-14(2)24-12-16(19(26)22-21(3,4)5)18(25)17(13-24)20(27)23(6)15-10-8-7-9-11-15/h12-15H,7-11H2,1-6H3,(H,22,26)
• InChIKey: WYXIJUUHFJAFNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.294909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5150409
• LogD (pH = 7.4): 2.5150418
• Log P: 2.5150418
• 摩尔折射率: 107.3814 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -5.26
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4