(2R)-2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3-phenylpropan-1-ol

• ChemBase编号: 473961
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(c(nc(n1)c1ccncc1)N[C@H](Cc1ccccc1)CO)c(nn2C)C
• Canonical SMILES: OC[C@H](Nc1nc(nc2c1c(C)nn2C)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-14-18-20(23-17(13-28)12-15-6-4-3-5-7-15)24-19(16-8-10-22-11-9-16)25-21(18)27(2)26-14/h3-11,17,28H,12-13H2,1-2H3,(H,23,24,25)/t17-/m1/s1
• InChIKey: VFFFPYDCLLIJIS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3-phenylpropan-1-ol
• IUPAC传统名: (2R)-2-{[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3-phenylpropan-1-ol
• 别名: (2R)-2-{[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.082134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.706683
• LogD (pH = 7.4): 2.7088141
• Log P: 2.7088416
• 摩尔折射率: 131.5891 cm^3
• 极化性: 41.89642 Å^3
• 极化表面积: 88.75 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: 2
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6