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

• ChemBase编号: 612958
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(c(nc(n1)CC)NCCc1c(n(nc1C)CC)C)cnn2C
• Canonical SMILES: CCc1nc(NCCc2c(C)nn(c2C)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7/c1-6-15-20-16(14-10-19-23(5)17(14)21-15)18-9-8-13-11(3)22-24(7-2)12(13)4/h10H,6-9H2,1-5H3,(H,18,20,21)
• InChIKey: HYFQJABWJREJML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.281746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2257583
• LogD (pH = 7.4): 2.2284746
• Log P: 2.2285094
• 摩尔折射率: 120.4254 cm^3
• 极化性: 35.8288 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.58
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6