1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride

• ChemBase编号: 273176
• 分子式: C11H18Cl2N6
• 平均质量: 305.20682
• 单一同位素质量: 304.09699997
• SMILES: c12c(nc(nc1N1CCNCC1)C)n(nc2)C.Cl.Cl
• Canonical SMILES: Cc1nc(N2CCNCC2)c2c(n1)n(C)nc2.Cl.Cl
• InChI: InChI=1S/C11H16N6.2ClH/c1-8-14-10-9(7-13-16(10)2)11(15-8)17-5-3-12-4-6-17;;/h7,12H,3-6H2,1-2H3;2*1H
• InChIKey: REVFJDRYOOYRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride
• 别名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine dihydrochloride

登记号

• MDL号: MFCD18838677
• PubChem SID: 164329086
• PubChem CID: 54592768

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4095395
• LogD (pH = 7.4): -0.7644014
• Log P: 0.5948127
• 摩尔折射率: 78.0279 cm^3
• 极化性: 25.018982 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.205

产品相关信息

• 纯度: 95%