N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 432312
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c12c(NC(c3c([nH]nc3C)C)C)ncnc1n(nc2C)C
• Canonical SMILES: CC(c1c(C)n[nH]c1C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C14H19N7/c1-7(11-8(2)18-19-9(11)3)17-13-12-10(4)20-21(5)14(12)16-6-15-13/h6-7H,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: WWFBOTIXFIZFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.004761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0021221922
• LogD (pH = 7.4): 0.80605453
• Log P: 0.8387049
• 摩尔折射率: 95.4648 cm^3
• 极化性: 30.46368 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 1.6
• LOG S: -2.65
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3