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

• ChemBase编号: 672543
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: n1c(noc1c1cnc(NC(Cc2nccnc2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nccnc1)Nc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H17FN6O/c1-13(10-15-12-22-8-9-23-15)25-18-7-6-14(11-24-18)20-26-19(27-28-20)16-4-2-3-5-17(16)21/h2-9,11-13H,10H2,1H3,(H,24,25)
• InChIKey: VOFSKQYECGSOSY-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-[1-(pyrazin-2-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrazin-2-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.210741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.199498
• LogD (pH = 7.4): 3.3135252
• Log P: 3.3152022
• 摩尔折射率: 124.6484 cm^3
• 极化性: 39.15256 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: 2.94
• LOG S: -5.42
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6