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

• ChemBase编号: 659998
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1nc(ccc1)C)C(=O)NC(C)(C)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-16-9-8-10-17(26-16)13-25-22(30)19-14-28(18-11-6-5-7-12-18)15-20(21(19)29)23(31)27-24(2,3)4/h8-10,14-15,18H,5-7,11-13H2,1-4H3,(H,25,30)(H,27,31)
• InChIKey: MGVJLEPJZKXLHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.661525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1512775
• LogD (pH = 7.4): 2.236421
• Log P: 2.2376256
• 摩尔折射率: 119.8423 cm^3
• 极化性: 46.031513 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -6.55
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6