2-chloro-1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase编号: 270334
• 分子式: C12H16Cl2N6O
• 平均质量: 331.20104
• 单一同位素质量: 330.07626452
• SMILES: c12c(n(nc2)C)ncnc1N1CCN(C(=O)CCl)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncnc2c1cnn2C.Cl
• InChI: InChI=1S/C12H15ClN6O.ClH/c1-17-11-9(7-16-17)12(15-8-14-11)19-4-2-18(3-5-19)10(20)6-13;/h7-8H,2-6H2,1H3;1H
• InChIKey: YJDADOQWPIHKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC传统名: 2-chloro-1-(4-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethanone hydrochloride
• 别名: 2-chloro-1-(4-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one hydrochloride

登记号

• MDL号: MFCD17480372
• PubChem SID: 164326244
• PubChem CID: 50988503

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74855614
• LogD (pH = 7.4): 0.13580915
• Log P: 0.17779456
• 摩尔折射率: 87.7226 cm^3
• 极化性: 28.526201 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 218 - 220°C
• 疏水性(logP): -0.086

产品相关信息

• 纯度: 95%