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

• ChemBase编号: 477884
• 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)c1ccncc1
• Canonical SMILES: COc1ccc(cc1O)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H20N6O2/c1-26-20-15(12-23-26)19(24-18(25-20)14-6-8-21-9-7-14)22-10-5-13-3-4-17(28-2)16(27)11-13/h3-4,6-9,11-12,27H,5,10H2,1-2H3,(H,22,24,25)
• InChIKey: FLBRZVSEEQNYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)phenol
• IUPAC传统名: 2-methoxy-5-(2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)phenol
• 别名: 2-methoxy-5-(2-{[1-methyl-6-(4-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): 2.6616957
• LogD (pH = 7.4): 2.6627562
• Log P: 2.6638134
• 摩尔折射率: 129.4792 cm^3
• 极化性: 40.790527 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: 0.99
• LOG S: -2.79
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6