N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 668400
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(C(Cc1ncccc1C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C25H27N5O/c1-16-8-9-20-21(13-23(28-24(20)11-16)19-14-27-29(4)15-19)25(31)30(5)18(3)12-22-17(2)7-6-10-26-22/h6-11,13-15,18H,12H2,1-5H3
• InChIKey: UMNGXKIVXBJLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: N,7-dimethyl-2-(1-methylpyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: N,7-dimethyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0291905
• LogD (pH = 7.4): 4.1566157
• Log P: 4.1585317
• 摩尔折射率: 133.6528 cm^3
• 极化性: 48.954483 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5