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

• ChemBase编号: 598542
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCC(CN(C)C)(C)C)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C23H40N4O3/c1-16(2)9-10-27-12-18(21(29)24-11-17(3)4)20(28)19(13-27)22(30)25-14-23(5,6)15-26(7)8/h12-13,16-17H,9-11,14-15H2,1-8H3,(H,24,29)(H,25,30)
• InChIKey: ZCIQWXAWMVEUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39874336
• LogD (pH = 7.4): 1.3276575
• Log P: 2.5702534
• 摩尔折射率: 122.3077 cm^3
• 极化性: 47.031513 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.9
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8