6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-9H-purine

• ChemBase编号: 696118
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c12c(N3CCN(Cc4ncccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(nc1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H17N7/c1-2-4-16-12(3-1)9-21-5-7-22(8-6-21)15-13-14(18-10-17-13)19-11-20-15/h1-4,10-11H,5-9H2,(H,17,18,19,20)
• InChIKey: XXJLDCDNTWXKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-9H-purine
• 别名: 6-[4-(2-pyridinylmethyl)-1-piperazinyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.884313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12628475
• LogD (pH = 7.4): 0.75620544
• Log P: 0.84134924
• 摩尔折射率: 84.3111 cm^3
• 极化性: 32.036804 Å^3
• 极化表面积: 73.83 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: 1
• Log P: 0.25
• LOG S: -0.57
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3