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

• ChemBase编号: 697584
• 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)C(C)C)C(=O)NCC(CN(C)C)(C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(n1cc(C(=O)NCC(CN(C)C)(C)C)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C24H40N4O3/c1-17(2)28-13-19(22(30)25-15-24(3,4)16-27(5)6)21(29)20(14-28)23(31)26-18-11-9-7-8-10-12-18/h13-14,17-18H,7-12,15-16H2,1-6H3,(H,25,30)(H,26,31)
• InChIKey: VKZDTHZVWSTURF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 124.9239 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: 8
• 里宾斯基五规则: true
• Acid pKa: 15.138453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23674256
• LogD (pH = 7.4): 1.4896584
• Log P: 2.7322543

Provided by Chembridge

• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.95