2,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)quinoline-3-carboxamide

• ChemBase编号: 410487
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC(C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(CN(C(=O)c1cc2cc(C)ccc2nc1C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H26N4O/c1-14(2)11-25(13-17-10-22-24(5)12-17)21(26)19-9-18-8-15(3)6-7-20(18)23-16(19)4/h6-10,12,14H,11,13H2,1-5H3
• InChIKey: UILSPURHMFHIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]quinoline-3-carboxamide
• 别名: N-isobutyl-2,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4549172
• LogD (pH = 7.4): 3.4701233
• Log P: 3.4703207
• 摩尔折射率: 115.744 cm^3
• 极化性: 40.6898 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5