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

• ChemBase编号: 510706
• 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(NCc2ncc(nc2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H17FN6O/c1-13-9-23-17(11-22-13)12-25-18-7-4-15(10-24-18)20-26-19(27-28-20)8-14-2-5-16(21)6-3-14/h2-7,9-11H,8,12H2,1H3,(H,24,25)
• InChIKey: FDXAYKJXQAESKG-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-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-2-pyrazinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.243198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7675307
• LogD (pH = 7.4): 2.8758516
• Log P: 2.877433
• 摩尔折射率: 114.0569 cm^3
• 极化性: 38.392433 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: 2.22
• LOG S: -6.0
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6