N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 556354
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C)C)C
• InChI: InChI=1S/C25H27N5O/c1-16-9-10-26-20(11-16)12-18(3)30(5)25(31)22-13-23(19-14-27-29(4)15-19)28-24-17(2)7-6-8-21(22)24/h6-11,13-15,18H,12H2,1-5H3
• InChIKey: FQGPOSNEARWOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: N,8-dimethyl-N-[1-methyl-2-(4-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): 3.961201
• LogD (pH = 7.4): 4.1553326
• Log P: 4.1585317
• 摩尔折射率: 133.6528 cm^3
• 极化性: 48.953815 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: 3.19
• LOG S: -3.64
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5