4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 632295
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2c3c(nccc3)c(cc2)OC)C)ncc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C21H22N6O/c1-14-17(13-27(3)25-14)18-9-11-23-21(24-18)26(2)12-15-7-8-19(28-4)20-16(15)6-5-10-22-20/h5-11,13H,12H2,1-4H3
• InChIKey: MZEYRVVOOIPZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1512015
• LogD (pH = 7.4): 3.153301
• Log P: 3.1533277
• 摩尔折射率: 120.3531 cm^3
• 极化性: 43.409527 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.43
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5