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

• ChemBase编号: 567259
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12c(nc(nc1N(CCN(C)C)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN(CCN(c1nc(CCc2ccccc2)nc2c1cnn2C)C)C
• InChI: InChI=1S/C19H26N6/c1-23(2)12-13-24(3)18-16-14-20-25(4)19(16)22-17(21-18)11-10-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
• InChIKey: YJDHVLPSIJENKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N,1-dimethyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N,1-dimethyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,N,N'-trimethyl-N'-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32875806
• LogD (pH = 7.4): 2.0879486
• Log P: 3.4026506
• 摩尔折射率: 114.6145 cm^3
• 极化性: 38.957127 Å^3
• 极化表面积: 50.08 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: 1.37
• LOG S: -1.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7