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

• ChemBase编号: 862019
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C)C)C
• InChI: InChI=1S/C24H25N5O/c1-16-9-10-25-19(11-16)12-17(2)29(4)24(30)21-13-23(18-14-26-28(3)15-18)27-22-8-6-5-7-20(21)22/h5-11,13-15,17H,12H2,1-4H3
• InChIKey: FBDLUPOBQVNYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(1-methylpyrazol-4-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: N-methyl-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): 3.447779
• LogD (pH = 7.4): 3.641911
• Log P: 3.6451104
• 摩尔折射率: 128.6116 cm^3
• 极化性: 47.188354 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: 2.69
• LOG S: -3.11
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5