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

• ChemBase编号: 353499
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](c1ccccc1)CO)c1cnccc1
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H18N6O/c1-25-19-15(11-21-25)18(22-16(12-26)13-6-3-2-4-7-13)23-17(24-19)14-8-5-9-20-10-14/h2-11,16,26H,12H2,1H3,(H,22,23,24)/t16-/m1/s1
• InChIKey: RGVRZIDUEQYKCI-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2256145
• LogD (pH = 7.4): 2.2337096
• Log P: 2.233814
• 摩尔折射率: 122.2426 cm^3
• 极化性: 38.367 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: 0.84
• LOG S: -2.44
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5