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

• ChemBase编号: 42916
• 分子式: C11H13Cl2F3N6O
• 平均质量: 373.1617296
• 单一同位素质量: 372.04799909
• SMILES: c1(nc(no1)c1nc(N2CCNCC2)ncc1)C(F)(F)F.Cl.Cl
• Canonical SMILES: FC(c1onc(n1)c1ccnc(n1)N1CCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C11H11F3N6O.2ClH/c12-11(13,14)9-18-8(19-21-9)7-1-2-16-10(17-7)20-5-3-15-4-6-20;;/h1-2,15H,3-6H2;2*1H
• InChIKey: ZCDPGVADUIKJBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12025837
• PubChem SID: 162047679
• PubChem CID: 45588222

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87616587
• LogD (pH = 7.4): 0.7906078
• Log P: 2.084023
• 摩尔折射率: 78.9584 cm^3
• 极化性: 24.603123 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%