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

• ChemBase编号: 465597
• 分子式: C13H17N7
• 平均质量: 271.32098
• 单一同位素质量: 271.15454358
• SMILES: c12c(c(nc(n1)CC)NCCc1nc[nH]c1)cnn2C
• Canonical SMILES: CCc1nc(NCCc2c[nH]cn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H17N7/c1-3-11-18-12(10-7-17-20(2)13(10)19-11)15-5-4-9-6-14-8-16-9/h6-8H,3-5H2,1-2H3,(H,14,16)(H,15,18,19)
• InChIKey: OPYZWGXDBPVWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11806057
• LogD (pH = 7.4): 0.9938536
• Log P: 1.0685475
• 摩尔折射率: 89.4092 cm^3
• 极化性: 28.717476 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.65
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5