2,2-dimethyl-3-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-1-ol

• ChemBase编号: 547162
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCC(CO)(C)C)cnn2C
• Canonical SMILES: OCC(CNc1nc(CCc2ccccc2)nc2c1cnn2C)(C)C
• InChI: InChI=1S/C19H25N5O/c1-19(2,13-25)12-20-17-15-11-21-24(3)18(15)23-16(22-17)10-9-14-7-5-4-6-8-14/h4-8,11,25H,9-10,12-13H2,1-3H3,(H,20,22,23)
• InChIKey: MQFZIBJMCJWQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
• 别名: 2,2-dimethyl-3-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.087946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.997598
• LogD (pH = 7.4): 3.1510437
• Log P: 3.1534002
• 摩尔折射率: 112.2776 cm^3
• 极化性: 38.03935 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.53
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7