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

• ChemBase编号: 562213
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: n1c(onc1CC)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCc1noc(n1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C13H11N5O/c1-2-11-17-13(19-18-11)10-7-15-12(16-8-10)9-3-5-14-6-4-9/h3-8H,2H2,1H3
• InChIKey: DRSKYKITYUBBAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2001305
• LogD (pH = 7.4): 2.2019677
• Log P: 2.201991
• 摩尔折射率: 90.9455 cm^3
• 极化性: 26.922623 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: 1.33
• LOG S: -2.18
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 3