2-ethyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase编号: 865973
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: n1c(onc1c1ccncc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C13H11N5O/c1-2-11-15-7-10(8-16-11)13-17-12(18-19-13)9-3-5-14-6-4-9/h3-8H,2H2,1H3
• InChIKey: DUMHDSJGABSGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2014241
• LogD (pH = 7.4): 2.201984
• Log P: 2.201991
• 摩尔折射率: 90.9455 cm^3
• 极化性: 26.927322 Å^3
• 极化表面积: 77.59 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.49
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 3