2-(4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)phenol

• ChemBase编号: 411724
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(nc(nc1N1CCN(c3c(O)cccc3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)c2ccccc2O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6O/c1-3-16-20-17-13(12-19-22(17)2)18(21-16)24-10-8-23(9-11-24)14-6-4-5-7-15(14)25/h4-7,12,25H,3,8-11H2,1-2H3
• InChIKey: RBSRPVMUTUDXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)phenol
• 别名: 2-[4-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]phenol

理论计算性质

JChem

• Acid pKa: 10.198203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.264615
• LogD (pH = 7.4): 3.3663871
• Log P: 3.3685522
• 摩尔折射率: 110.4289 cm^3
• 极化性: 36.672504 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.04
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3