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

• ChemBase编号: 495874
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCc2nccnc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCc1cnccn1
• InChI: InChI=1S/C20H17FN6O/c21-16-4-1-14(2-5-16)11-19-26-20(28-27-19)15-3-6-18(25-12-15)24-8-7-17-13-22-9-10-23-17/h1-6,9-10,12-13H,7-8,11H2,(H,24,25)
• InChIKey: GDHOIERXCLOVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.955153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7436645
• LogD (pH = 7.4): 2.8656726
• Log P: 2.8674855
• 摩尔折射率: 114.1648 cm^3
• 极化性: 38.39458 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.61
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 7