1-(cyclohexylmethyl)-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 817484
• 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)CC1CCCCC1)C(=O)NCC(CN(C)C)(C)C)C(=O)NC(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(C)C)(C)C)C
• InChI: InChI=1S/C24H40N4O3/c1-17(2)26-23(31)20-14-28(12-18-10-8-7-9-11-18)13-19(21(20)29)22(30)25-15-24(3,4)16-27(5)6/h13-14,17-18H,7-12,15-16H2,1-6H3,(H,25,30)(H,26,31)
• InChIKey: RVYFWNWRHYIKTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36629826
• LogD (pH = 7.4): 1.3601024
• Log P: 2.6026983
• 摩尔折射率: 125.0537 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.78
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7