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

• ChemBase编号: 742797
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)(C)C)C
• InChI: InChI=1S/C24H38N4O3/c1-24(2,16-27(3)4)15-26-23(31)20-14-28(18-10-11-18)13-19(21(20)29)22(30)25-12-17-8-6-5-7-9-17/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: VBZNYAIYIGHSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67411685
• LogD (pH = 7.4): 1.052284
• Log P: 2.29488
• 摩尔折射率: 123.0975 cm^3
• 极化性: 47.419205 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: 1.82
• LOG S: -4.69
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8