[(1r,4r)-4-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine hydrochloride

• ChemBase编号: 62305
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: c1(oc(nn1)[C@@H]1CC[C@H](CC1)CN)c1ncc(nc1)C.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)c1nnc(o1)c1ncc(nc1)C.Cl
• InChI: InChI=1S/C14H19N5O.ClH/c1-9-7-17-12(8-16-9)14-19-18-13(20-14)11-4-2-10(6-15)3-5-11;/h7-8,10-11H,2-6,15H2,1H3;1H/t10-,11-
• InChIKey: BPWBZYOPVSWZQF-PFWPSKEQSA-N

名称和登记号

名称

• IUPAC标准名: [(1r,4r)-4-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine hydrochloride
• IUPAC传统名: [(1r,4r)-4-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine hydrochloride
• 别名: C-{4-[5-(5-Methyl-pyrazin-2-yl)-[1,3,4]oxadiazol-2-yl]-cyclohexyl}-methylamine hydrochloride

登记号

• MDL号: MFCD21605899
• PubChem SID: 162028044
• PubChem CID: 71298647

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.90498
• LogD (pH = 7.4): -2.4940567
• Log P: 0.11931079
• 摩尔折射率: 85.6916 cm^3
• 极化性: 29.320356 Å^3
• 极化表面积: 90.72 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
• TSCA收录: false