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

• ChemBase编号: 336812
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: n1c(noc1c1cnc(NC(Cc2nccnc2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1nccnc1)Nc1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H17ClN6O/c1-13(9-17-12-22-7-8-23-17)25-18-6-5-15(11-24-18)20-26-19(27-28-20)14-3-2-4-16(21)10-14/h2-8,10-13H,9H2,1H3,(H,24,25)
• InChIKey: HYJMZGCWVCYOKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.213123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6166646
• LogD (pH = 7.4): 3.7307417
• Log P: 3.7324197
• 摩尔折射率: 129.2368 cm^3
• 极化性: 41.352314 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: 3.52
• LOG S: -5.92
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6