5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 548844
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCCc2nccnc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCc1cnccn1
• InChI: InChI=1S/C21H20N6O2/c1-28-18-5-2-15(3-6-18)12-20-26-21(29-27-20)16-4-7-19(25-13-16)24-9-8-17-14-22-10-11-23-17/h2-7,10-11,13-14H,8-9,12H2,1H3,(H,24,25)
• InChIKey: CJBAUZZUXUUBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.955154
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4006097
• LogD (pH = 7.4): 2.5226178
• Log P: 2.5244308
• 摩尔折射率: 120.4116 cm^3
• 极化性: 41.239277 Å^3
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.1
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 7