4-(8-methoxyquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 756131
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: c1(c2c(nc(n1)N)[nH]nc2)c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nccc2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H12N6O/c1-22-11-5-4-9(8-3-2-6-17-13(8)11)12-10-7-18-21-14(10)20-15(16)19-12/h2-7H,1H3,(H3,16,18,19,20,21)
• InChIKey: MNVMGMAHGFZTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxyquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-(8-methoxyquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-(8-methoxyquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 9.281643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6225259
• LogD (pH = 7.4): 1.6176146
• Log P: 1.6231785
• 摩尔折射率: 82.4851 cm^3
• 极化性: 33.447845 Å^3
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.99
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 2