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

• ChemBase编号: 627794
• 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)C1CCCC1)C(=O)NCC(CN(C)C)(C)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCC(CN(C)C)(C)C)C1CCCC1)C)C
• InChI: InChI=1S/C24H40N4O3/c1-17(2)12-27(7)23(31)20-14-28(18-10-8-9-11-18)13-19(21(20)29)22(30)25-15-24(3,4)16-26(5)6/h13-14,17-18H,8-12,15-16H2,1-7H3,(H,25,30)
• InChIKey: GRNUUWVWXUKVDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.630377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4312838
• LogD (pH = 7.4): 1.2951173
• Log P: 2.5377133
• 摩尔折射率: 125.1954 cm^3
• 极化性: 48.145256 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: 1.44
• LOG S: -4.06
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7