2-methoxy-5-(2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)phenol

• ChemBase编号: 784204
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12nc(nc(c1cnn2C)NCCc1cc(c(cc1)OC)O)c1cnccc1
• Canonical SMILES: COc1ccc(cc1O)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H20N6O2/c1-26-20-15(12-23-26)19(24-18(25-20)14-4-3-8-21-11-14)22-9-7-13-5-6-17(28-2)16(27)10-13/h3-6,8,10-12,27H,7,9H2,1-2H3,(H,22,24,25)
• InChIKey: KFGYXRDZAUEBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-(2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)phenol
• IUPAC传统名: 2-methoxy-5-(2-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)phenol
• 别名: 2-methoxy-5-(2-{[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.022288
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6555965
• LogD (pH = 7.4): 2.6626782
• Log P: 2.6638134
• 摩尔折射率: 129.4792 cm^3
• 极化性: 40.792538 Å^3
• 极化表面积: 97.98 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: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.95
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6