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

• ChemBase编号: 42914
• 分子式: C13H18Cl2N6O
• 平均质量: 345.22762
• 单一同位素质量: 344.09191459
• SMILES: n1c(noc1C1CC1)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1nccc(n1)c1noc(n1)C1CC1.Cl.Cl
• InChI: InChI=1S/C13H16N6O.2ClH/c1-2-9(1)12-17-11(18-20-12)10-3-4-15-13(16-10)19-7-5-14-6-8-19;;/h3-4,9,14H,1-2,5-8H2;2*1H
• InChIKey: CRAPLOFTRBVTAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12025836
• PubChem SID: 162047677
• PubChem CID: 45588220

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2257273
• LogD (pH = 7.4): 0.44101954
• Log P: 1.734511
• 摩尔折射率: 85.3474 cm^3
• 极化性: 27.98805 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%