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

• ChemBase编号: 719259
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12c(nc(nc1N1CCN(CC1)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN1CCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H24N6/c1-23-10-12-25(13-11-23)19-16-14-20-24(2)18(16)21-17(22-19)9-8-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
• InChIKey: RVWNMDOBRQLARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-methyl-4-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 1-methyl-4-(4-methyl-1-piperazinyl)-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2023515
• LogD (pH = 7.4): 2.8612304
• Log P: 3.229125
• 摩尔折射率: 112.6455 cm^3
• 极化性: 38.2236 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4