N3-butyl-1-cyclohexyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 535440
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCC(CN(C)C)(C)C)C1CCCCC1
• InChI: InChI=1S/C24H40N4O3/c1-6-7-13-25-22(30)19-14-28(18-11-9-8-10-12-18)15-20(21(19)29)23(31)26-16-24(2,3)17-27(4)5/h14-15,18H,6-13,16-17H2,1-5H3,(H,25,30)(H,26,31)
• InChIKey: QHPHOCGUTGBWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-cyclohexyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-cyclohexyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-butyl-1-cyclohexyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.218732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13079499
• LogD (pH = 7.4): 1.5956057
• Log P: 2.8382015
• 摩尔折射率: 125.0291 cm^3
• 极化性: 48.145256 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -5.47
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7