4-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride

• ChemBase编号: 42911
• 分子式: C12H18Cl2N6O
• 平均质量: 333.21692
• 单一同位素质量: 332.09191459
• SMILES: c1(nc(on1)CC)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: CCc1onc(n1)c1ccnc(n1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16N6O.2ClH/c1-2-10-16-11(17-19-10)9-3-4-14-12(15-9)18-7-5-13-6-8-18;;/h3-4,13H,2,5-8H2,1H3;2*1H
• InChIKey: UVNZWCPOIUWPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride
• IUPAC传统名: 4-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride
• 别名: 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride; 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride

登记号

• MDL号: MFCD12025834
• PubChem SID: 162047674
• PubChem CID: 45588216

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2919565
• LogD (pH = 7.4): 0.37478915
• Log P: 1.6682837
• 摩尔折射率: 82.5751 cm^3
• 极化性: 26.872568 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%