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

• ChemBase编号: 506723
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(noc1c1cnc(NC(Cc2nccnc2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CC(Cc1nccnc1)Nc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H20N6O/c1-14-5-3-4-6-18(14)20-26-21(28-27-20)16-7-8-19(24-12-16)25-15(2)11-17-13-22-9-10-23-17/h3-10,12-13,15H,11H2,1-2H3,(H,24,25)
• InChIKey: MXTGMCOHGBKQST-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-[1-(pyrazin-2-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrazin-2-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.2131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5522852
• LogD (pH = 7.4): 3.6663606
• Log P: 3.6680384
• 摩尔折射率: 129.4732 cm^3
• 极化性: 41.251144 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: 3.0
• LOG S: -5.38
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6