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

• ChemBase编号: 593253
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12nc(nc(c1cnn2C)N[C@H](Cc1ccccc1)CO)c1cnccc1
• Canonical SMILES: OC[C@H](Nc1nc(nc2c1cnn2C)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-26-20-17(12-22-26)19(24-18(25-20)15-8-5-9-21-11-15)23-16(13-27)10-14-6-3-2-4-7-14/h2-9,11-12,16,27H,10,13H2,1H3,(H,23,24,25)/t16-/m1/s1
• InChIKey: HKWRCKRZIONZQA-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 126.9976 cm^3
• 极化性: 40.13587 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
• Acid pKa: 15.083602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4999123
• LogD (pH = 7.4): 2.5080092
• Log P: 2.5081136