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

• ChemBase编号: 424375
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(CN(C)C)(C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCC(CN(C)C)(C)C)C1CCCC1)CC
• InChI: InChI=1S/C23H38N4O3/c1-7-26(8-2)22(30)19-14-27(17-11-9-10-12-17)13-18(20(19)28)21(29)24-15-23(3,4)16-25(5)6/h13-14,17H,7-12,15-16H2,1-6H3,(H,24,29)
• InChIKey: LQWUZTWSMFEZMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.605283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96197087
• LogD (pH = 7.4): 0.76443
• Log P: 2.007026
• 摩尔折射率: 120.9484 cm^3
• 极化性: 46.3051 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.04
• LOG S: -3.34
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6