2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrazine

• ChemBase编号: 835737
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c12c(cnn1cccn2)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ncc(nc1)N1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N7/c1-2-18-15-13(10-19-22(15)5-1)12-20-6-8-21(9-7-20)14-11-16-3-4-17-14/h1-5,10-11H,6-9,12H2
• InChIKey: DZRMTXJHDXTNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrazine
• 别名: 3-{[4-(2-pyrazinyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.43
• LOG S: -0.71
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.7236837
• LogD (pH = 7.4): 0.41432825
• Log P: 0.49172184
• 摩尔折射率: 94.8646 cm^3
• 极化性: 31.335205 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
• 质子受体: 6
• 质子供体: 0