N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 727990
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)C
• InChI: InChI=1S/C22H27N5O/c1-14-6-7-18-19(22(28)27(5)17-8-9-25(3)13-17)10-20(24-21(18)15(14)2)16-11-23-26(4)12-16/h6-7,10-12,17H,8-9,13H2,1-5H3
• InChIKey: VUJXSXXLFMQGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-2-(1-methylpyrazol-4-yl)-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-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): 0.17493796
• LogD (pH = 7.4): 1.9473228
• Log P: 2.8835177
• 摩尔折射率: 123.1868 cm^3
• 极化性: 44.726406 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: 2.89
• LOG S: -4.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3