4-(2,6-dimethoxy-4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 548875
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(c2c(cc(cc2OC)C)OC)c2c(nc(n1)N)[nH]nc2
• Canonical SMILES: COc1cc(C)cc(c1c1nc(N)nc2c1cn[nH]2)OC
• InChI: InChI=1S/C14H15N5O2/c1-7-4-9(20-2)11(10(5-7)21-3)12-8-6-16-19-13(8)18-14(15)17-12/h4-6H,1-3H3,(H3,15,16,17,18,19)
• InChIKey: MFTQMUYDGSAXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxy-4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-(2,6-dimethoxy-4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-(2,6-dimethoxy-4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 9.234659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8211784
• LogD (pH = 7.4): 1.8151191
• Log P: 1.821274
• 摩尔折射率: 80.0682 cm^3
• 极化性: 31.085655 Å^3
• 极化表面积: 98.94 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: 0.79
• LOG S: -1.96
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 3