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

• ChemBase编号: 44728
• 分子式: C11H16Cl2N6O
• 平均质量: 319.19034
• 单一同位素质量: 318.07626452
• SMILES: c1(nc(on1)C)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)c1ccnc(n1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H14N6O.2ClH/c1-8-14-10(16-18-8)9-2-3-13-11(15-9)17-6-4-12-5-7-17;;/h2-3,12H,4-7H2,1H3;2*1H
• InChIKey: WKVMPUXKJVXMPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12025944
• PubChem SID: 162049491
• PubChem CID: 45588451

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9409281
• LogD (pH = 7.4): -0.27418333
• Log P: 1.0193138
• 摩尔折射率: 77.9482 cm^3
• 极化性: 25.038776 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 2
• 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%