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

• ChemBase编号: 695400
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: c12c(c(nc(n1)CC)NCCc1c(F)cccc1)cnn2C
• Canonical SMILES: CCc1nc(NCCc2ccccc2F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H18FN5/c1-3-14-20-15(12-10-19-22(2)16(12)21-14)18-9-8-11-6-4-5-7-13(11)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,20,21)
• InChIKey: BJMXXYXKDODONP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.283163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3255022
• LogD (pH = 7.4): 3.3257136
• Log P: 3.3257163
• 摩尔折射率: 97.2486 cm^3
• 极化性: 31.553537 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5