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

• ChemBase编号: 720674
• 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)NCCCC)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(n1)C)C1CCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-3-4-13-25-23(30)20-15-28(19-11-6-5-7-12-19)16-21(22(20)29)24(31)26-14-18-10-8-9-17(2)27-18/h8-10,15-16,19H,3-7,11-14H2,1-2H3,(H,25,30)(H,26,31)
• InChIKey: UUOXYYRZKNSDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-cyclohexyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-cyclohexyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-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: 13.561956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.421217
• LogD (pH = 7.4): 2.5063605
• Log P: 2.507565
• 摩尔折射率: 119.9103 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -6.66
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6