N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 334048
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C)C
• InChI: InChI=1S/C21H25N5O/c1-14-6-5-7-17-18(21(27)26(4)16-8-9-24(2)13-16)10-19(23-20(14)17)15-11-22-25(3)12-15/h5-7,10-12,16H,8-9,13H2,1-4H3
• InChIKey: SUCAIJLBKSIAOD-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-methylpyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-methylpyrrolidin-3-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): -0.3314727
• LogD (pH = 7.4): 1.4412258
• Log P: 2.3700964
• 摩尔折射率: 118.1456 cm^3
• 极化性: 42.96196 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3