6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-9H-purine

• ChemBase编号: 627156
• 分子式: C12H14N8O
• 平均质量: 286.29256
• 单一同位素质量: 286.12905711
• SMILES: c1(oc(nn1)C)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H14N8O/c1-8-17-18-12(21-8)20-4-2-19(3-5-20)11-9-10(14-6-13-9)15-7-16-11/h6-7H,2-5H2,1H3,(H,13,14,15,16)
• InChIKey: ZXXAFAANGIWSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-9H-purine
• 别名: 6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.839063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1755733
• LogD (pH = 7.4): -0.071769066
• Log P: -0.06704867
• 摩尔折射率: 77.7157 cm^3
• 极化性: 27.672565 Å^3
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.75
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 2