4-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-5-methylpyrimidine

• ChemBase编号: 541916
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(oc(nn1)CC)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C14H19N5O/c1-3-12-17-18-14(20-12)19-6-4-11(5-7-19)13-10(2)8-15-9-16-13/h8-9,11H,3-7H2,1-2H3
• InChIKey: QIDJZEFNCSYPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-5-methylpyrimidine
• IUPAC传统名: 4-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-5-methylpyrimidine
• 别名: 4-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5614091
• LogD (pH = 7.4): 1.5615615
• Log P: 1.5615634
• 摩尔折射率: 78.0463 cm^3
• 极化性: 28.181002 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.12
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3