N4-[(2,5-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 746463
• 分子式: C12H10F2N6
• 平均质量: 276.2448064
• 单一同位素质量: 276.09350079
• SMILES: n1c2c(c(nc1N)NCc1c(ccc(c1)F)F)cn[nH]2
• Canonical SMILES: Fc1ccc(c(c1)CNc1nc(N)nc2c1cn[nH]2)F
• InChI: InChI=1S/C12H10F2N6/c13-7-1-2-9(14)6(3-7)4-16-10-8-5-17-20-11(8)19-12(15)18-10/h1-3,5H,4H2,(H4,15,16,17,18,19,20)
• InChIKey: IBBYGSHLVNRORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,5-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(2,5-difluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-(2,5-difluorobenzyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 8.951743
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6628786
• LogD (pH = 7.4): 1.6541516
• Log P: 1.6672322
• 摩尔折射率: 72.8891 cm^3
• 极化性: 25.339924 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.39
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3