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

• ChemBase编号: 769174
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCc2n(ccn2)CC)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCc1nccn1CC
• InChI: InChI=1S/C20H20N6O2/c1-3-26-11-10-21-18(26)13-23-17-9-6-15(12-22-17)20-24-19(25-28-20)14-4-7-16(27-2)8-5-14/h4-12H,3,13H2,1-2H3,(H,22,23)
• InChIKey: WCOGNOOFIWAZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.509144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6093009
• LogD (pH = 7.4): 3.2563367
• Log P: 3.2751267
• 摩尔折射率: 128.5401 cm^3
• 极化性: 40.60067 Å^3
• 极化表面积: 90.89 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: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.33
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5