5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 855118
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: n1c(noc1c1cnc(NCCc2nccnc2)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)c1ccc(nc1)NCCc1nccnc1
• InChI: InChI=1S/C19H15FN6O/c20-16-4-2-1-3-15(16)18-25-19(27-26-18)13-5-6-17(24-11-13)23-8-7-14-12-21-9-10-22-14/h1-6,9-12H,7-8H2,(H,23,24)
• InChIKey: NGGHAAQJMOQAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-pyrazinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.94101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.781568
• LogD (pH = 7.4): 2.9029062
• Log P: 2.9047077
• 摩尔折射率: 120.2296 cm^3
• 极化性: 37.315098 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.33
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6