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

• ChemBase编号: 672730
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(noc1c1cnc(NCCc2nccnc2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NCCc1nccnc1
• InChI: InChI=1S/C20H18N6O/c1-14-4-2-3-5-17(14)19-25-20(27-26-19)15-6-7-18(24-12-15)23-9-8-16-13-21-10-11-22-16/h2-7,10-13H,8-9H2,1H3,(H,23,24)
• InChIKey: PGQXRVNTWOBLCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.943493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1343527
• LogD (pH = 7.4): 3.2557416
• Log P: 3.257544
• 摩尔折射率: 125.0544 cm^3
• 极化性: 39.408234 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: 2.69
• LOG S: -5.29
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6