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

• ChemBase编号: 496747
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c12c(cnn1cccn2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N7/c1-3-17-15(18-4-1)21-9-7-20(8-10-21)12-13-11-19-22-6-2-5-16-14(13)22/h1-6,11H,7-10,12H2
• InChIKey: IPPBLVWPAZDRJS-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)pyrimidine
• IUPAC传统名: 2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrimidine
• 别名: 3-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}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): -0.10382957
• LogD (pH = 7.4): 1.0145577
• Log P: 1.0878848
• 摩尔折射率: 95.4752 cm^3
• 极化性: 31.33846 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: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.76
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3