6-methoxy-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 673475
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(onc1c1cnccc1)C(Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C14H14N6O2/c1-9(18-11-6-12(21-2)17-8-16-11)14-19-13(20-22-14)10-4-3-5-15-7-10/h3-9H,1-2H3,(H,16,17,18)
• InChIKey: FVFROWJSVVGYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.182658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8487095
• LogD (pH = 7.4): 1.9303488
• Log P: 1.931483
• 摩尔折射率: 92.3101 cm^3
• 极化性: 30.00266 Å^3
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.45
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 5