1-methyl-N-[2-(2-methylphenoxy)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 443922
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12nc(nc(c1cnn2C)NCCOc1c(C)cccc1)c1cnccc1
• Canonical SMILES: Cc1ccccc1OCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-14-6-3-4-8-17(14)27-11-10-22-19-16-13-23-26(2)20(16)25-18(24-19)15-7-5-9-21-12-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,24,25)
• InChIKey: RXWVBVVLDJGOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methylphenoxy)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[2-(2-methylphenoxy)ethyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-(2-methylphenoxy)ethyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.647264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.229455
• LogD (pH = 7.4): 3.2375536
• Log P: 3.237658
• 摩尔折射率: 127.2609 cm^3
• 极化性: 40.195286 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6