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

• ChemBase编号: 627547
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NC(Cc2nccnc2)C)cc1
• Canonical SMILES: CC(Cc1cnccn1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H20N6O2/c1-15(11-17-13-22-9-10-23-17)25-19-8-7-16(12-24-19)21-26-20(27-29-21)14-28-18-5-3-2-4-6-18/h2-10,12-13,15H,11,14H2,1H3,(H,24,25)
• InChIKey: WTEKMKGBHVBTIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.207804
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6971405
• LogD (pH = 7.4): 2.8113513
• Log P: 2.8130314
• 摩尔折射率: 119.6074 cm^3
• 极化性: 41.321022 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: 2.39
• LOG S: -5.02
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 8