1-methyl-N-(2-phenylethyl)-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 412065
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12nc(nc(c1cnn2C)NCCc1ccccc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCc2ccccc2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H21N5/c1-12(2)15-20-16(14-11-19-22(3)17(14)21-15)18-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,18,20,21)
• InChIKey: MSSPDNBTQQBINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.260075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7152596
• LogD (pH = 7.4): 3.7154052
• Log P: 3.7154071
• 摩尔折射率: 101.6067 cm^3
• 极化性: 33.743813 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.16
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5