N-[(8-methoxyquinolin-5-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 533034
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C19H19N5O/c1-13-11-18(24-17(22-13)8-10-21-24)23(2)12-14-6-7-16(25-3)19-15(14)5-4-9-20-19/h4-11H,12H2,1-3H3
• InChIKey: RDURAFVSVHCEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.70565
• LogD (pH = 7.4): 2.7061281
• Log P: 2.706134
• 摩尔折射率: 107.0441 cm^3
• 极化性: 37.703964 Å^3
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.22
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4