4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(piperazin-1-yl)pyrimidine dihydrochloride

• ChemBase编号: 42912
• 分子式: C14H22Cl2N6O
• 平均质量: 361.27008
• 单一同位素质量: 360.12321471
• SMILES: c1(nc(on1)CC(C)C)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: CC(Cc1onc(n1)c1ccnc(n1)N1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C14H20N6O.2ClH/c1-10(2)9-12-18-13(19-21-12)11-3-4-16-14(17-11)20-7-5-15-6-8-20;;/h3-4,10,15H,5-9H2,1-2H3;2*1H
• InChIKey: KICIEDLNPPZBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(piperazin-1-yl)pyrimidine dihydrochloride
• IUPAC传统名: 4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(piperazin-1-yl)pyrimidine dihydrochloride
• 别名: 4-(5-Isobutyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride; 4-[5-(2-Methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(piperazin-1-yl)pyrimidine dihydrochloride; 4-(5-Isobutyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride

登记号

• MDL号: MFCD12025835
• PubChem SID: 162047675
• PubChem CID: 45588218

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5637862
• LogD (pH = 7.4): 1.1029598
• Log P: 2.3964539
• 摩尔折射率: 91.7247 cm^3
• 极化性: 30.54455 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4
• 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%