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

• ChemBase编号: 832753
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12c(c(nc(n1)c1ccncc1)N[C@@H](c1ccccc1)CO)c(nn2C)C
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C20H20N6O/c1-13-17-19(22-16(12-27)14-6-4-3-5-7-14)23-18(15-8-10-21-11-9-15)24-20(17)26(2)25-13/h3-11,16,27H,12H2,1-2H3,(H,22,23,24)/t16-/m1/s1
• InChIKey: XJUHEKOQYABWSL-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4323869
• LogD (pH = 7.4): 2.4345148
• Log P: 2.434542
• 摩尔折射率: 126.8341 cm^3
• 极化性: 40.12748 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5