2,3,5-trimethyl-N-[(6-methylquinolin-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 673758
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1c2c(nccc2)ccc1C)C
• Canonical SMILES: Cc1cc(NCc2c(C)ccc3c2cccn3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H21N5/c1-12-7-8-18-16(6-5-9-21-18)17(12)11-22-19-10-13(2)23-20-14(3)15(4)24-25(19)20/h5-10,22H,11H2,1-4H3
• InChIKey: XANLJGMBZOQUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[(6-methylquinolin-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[(6-methylquinolin-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[(6-methyl-5-quinolinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3587418
• LogD (pH = 7.4): 3.3863876
• Log P: 3.3867526
• 摩尔折射率: 111.02 cm^3
• 极化性: 38.648205 Å^3
• 极化表面积: 55.11 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.07
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 3