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

• ChemBase编号: 621254
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12nc(nc(c1cnn2C)NCC(c1ccccc1)O)C(C)C
• Canonical SMILES: OC(c1ccccc1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)15-20-16(13-9-19-22(3)17(13)21-15)18-10-14(23)12-7-5-4-6-8-12/h4-9,11,14,23H,10H2,1-3H3,(H,18,20,21)
• InChIKey: YDRFIUVPTOHBRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8097332
• LogD (pH = 7.4): 2.8098712
• Log P: 2.809873
• 摩尔折射率: 102.8142 cm^3
• 极化性: 34.426617 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.31
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5