4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 497488
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C20H26N6O/c1-14-17-18(24(4)23-14)21-13-22-19(17)25-10-11-26(20(2,3)12-25)15-8-6-7-9-16(15)27-5/h6-9,13H,10-12H2,1-5H3
• InChIKey: ZGFUIYUGDNBLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2152362
• LogD (pH = 7.4): 2.948997
• Log P: 2.9755273
• 摩尔折射率: 119.3084 cm^3
• 极化性: 40.424744 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.02
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3