N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 507164
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1c1cnc(NCc2n(ccn2)CC)cc1)c1c(F)cccc1
• Canonical SMILES: CCn1ccnc1CNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H17FN6O/c1-2-26-10-9-21-17(26)12-23-16-8-7-13(11-22-16)19-24-18(25-27-19)14-5-3-4-6-15(14)20/h3-11H,2,12H2,1H3,(H,22,23)
• InChIKey: JEYLFAKFJVUOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.507122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9524052
• LogD (pH = 7.4): 3.5993924
• Log P: 3.6181817
• 摩尔折射率: 122.2933 cm^3
• 极化性: 37.75695 Å^3
• 极化表面积: 81.66 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: 2.81
• LOG S: -5.7
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5