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

• ChemBase编号: 453195
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(onc1CCC)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCCc1noc(n1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C14H13N5O/c1-2-3-12-18-14(20-19-12)11-8-16-13(17-9-11)10-4-6-15-7-5-10/h4-9H,2-3H2,1H3
• InChIKey: HEEOXMZHPDTWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(3-propyl-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): 2.6203697
• LogD (pH = 7.4): 2.622207
• Log P: 2.6222303
• 摩尔折射率: 95.5465 cm^3
• 极化性: 28.76335 Å^3
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.74
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 4