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

• ChemBase编号: 62003
• 分子式: C12H17Cl2N5O
• 平均质量: 318.20228
• 单一同位素质量: 317.08101555
• SMILES: c1(nc(on1)C)c1c(ncnc1)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)c1cncnc1C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C12H15N5O.2ClH/c1-8-16-12(17-18-8)10-6-14-7-15-11(10)9-3-2-4-13-5-9;;/h6-7,9,13H,2-5H2,1H3;2*1H
• InChIKey: CILNHNHANQEAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-3-yl)pyrimidine dihydrochloride
• IUPAC传统名: 5-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-3-yl)pyrimidine dihydrochloride
• 别名: 5-(5-Methyl-[1,2,4]oxadiazol-3-yl)-4-piperidin-3-yl-pyrimidine dihydrochloride

登记号

• MDL号: MFCD21605775
• PubChem SID: 162027742
• PubChem CID: 71298540

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6134975
• LogD (pH = 7.4): -1.6399893
• Log P: 0.706149
• 摩尔折射率: 78.0593 cm^3
• 极化性: 25.63862 Å^3
• 极化表面积: 76.73 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
• TSCA收录: false