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

• ChemBase编号: 518318
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12c(c(nc(n1)c1ncccc1)N[C@@H](c1ccccc1)CO)c(nn2C)C
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H20N6O/c1-13-17-19(22-16(12-27)14-8-4-3-5-9-14)23-18(15-10-6-7-11-21-15)24-20(17)26(2)25-13/h3-11,16,27H,12H2,1-2H3,(H,22,23,24)/t16-/m1/s1
• InChIKey: SFRKUCWYTMHMKH-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.830552
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.821521
• LogD (pH = 7.4): 2.8216534
• Log P: 2.821655
• 摩尔折射率: 126.4621 cm^3
• 极化性: 40.137085 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: 1.3
• LOG S: -2.94
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5