6-chloro-N-(3,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 114668
• 分子式: C14H14ClN5
• 平均质量: 287.74746
• 单一同位素质量: 287.09377315
• SMILES: c12c(c(nc(n1)Cl)Nc1cc(c(cc1)C)C)cnn2C
• Canonical SMILES: Clc1nc(Nc2ccc(c(c2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H14ClN5/c1-8-4-5-10(6-9(8)2)17-12-11-7-16-20(3)13(11)19-14(15)18-12/h4-7H,1-3H3,(H,17,18,19)
• InChIKey: OWNAKPDKZWOIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(3,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-chloro-N-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-Chloro-N-(3,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

登记号

• MDL号: MFCD11518865
• PubChem SID: 162101130
• PubChem CID: 27369013

理论计算性质

• Acid pKa: 15.527029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8336468
• LogD (pH = 7.4): 3.8337111
• Log P: 3.8337119
• 摩尔折射率: 92.2867 cm^3
• 极化性: 30.213892 Å^3
• 极化表面积: 55.63 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

• 分配系数: 2.72253

产品相关信息

• 纯度: 95+%