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

• ChemBase编号: 685991
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c12c(nc(nc1N1CCN(c3ncccn3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)c2ncccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N8/c1-3-13-20-14-12(11-19-22(14)2)15(21-13)23-7-9-24(10-8-23)16-17-5-4-6-18-16/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: PYVLPBVDUJMQKB-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)pyrimidine
• IUPAC传统名: 2-(4-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyrimidine
• 别名: 6-ethyl-1-methyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1956913
• LogD (pH = 7.4): 2.2999349
• Log P: 2.301434
• 摩尔折射率: 105.0583 cm^3
• 极化性: 34.286926 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.14
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3