N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 626257
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(nc(nc1N(CCc1c([nH]nc1C)C)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(CCc2c(C)n[nH]c2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7/c1-9-12(10(2)20-19-9)6-7-21(4)14-13-8-16-22(5)15(13)18-11(3)17-14/h8H,6-7H2,1-5H3,(H,19,20)
• InChIKey: AMCGMWAQPKXOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.27384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6725774
• LogD (pH = 7.4): 1.8374138
• Log P: 1.83996
• 摩尔折射率: 100.0687 cm^3
• 极化性: 32.22977 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.19
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4