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

• ChemBase编号: 673860
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCc2n(ccn2)CC)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1nccn1CC
• InChI: InChI=1S/C21H22N6O2/c1-3-27-11-10-22-20(27)14-24-18-9-6-16(13-23-18)21-25-19(26-29-21)12-15-4-7-17(28-2)8-5-15/h4-11,13H,3,12,14H2,1-2H3,(H,23,24)
• InChIKey: GJDWPPQDNNDKPL-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)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.517612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.57153
• LogD (pH = 7.4): 3.2191055
• Log P: 3.2379045
• 摩尔折射率: 122.4753 cm^3
• 极化性: 41.681503 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.48
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6