2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine

• ChemBase编号: 437939
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2nccnc2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2nccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H23N7/c1-4-15-11-17(25-18(21-15)13(2)14(3)22-25)24-9-7-23(8-10-24)16-12-19-5-6-20-16/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: UNUCIYVESCJOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• 别名: 5-ethyl-2,3-dimethyl-7-(4-pyrazin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2239351
• LogD (pH = 7.4): 2.2243521
• Log P: 2.2243576
• 摩尔折射率: 108.8549 cm^3
• 极化性: 36.232136 Å^3
• 极化表面积: 62.45 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: 0
• Log P: 2.36
• LOG S: -3.68
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3