N-(2-methoxyethyl)-N,1-dimethyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 592023
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(nc(nc1N(CCOC)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: COCCN(c1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C18H23N5O/c1-22(11-12-24-3)17-15-13-19-23(2)18(15)21-16(20-17)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
• InChIKey: SEHJCEXMWWNJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1714818
• LogD (pH = 7.4): 3.2811222
• Log P: 3.2827175
• 摩尔折射率: 107.6389 cm^3
• 极化性: 36.269653 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.95
• LOG S: -3.24
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7