2-ethyl-4-(1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 824483
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nc(on1)CCn1c(c2nc(ncc2)CC)ncc1)c1ncccc1
• Canonical SMILES: CCc1nccc(n1)c1nccn1CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N7O/c1-2-15-20-9-6-14(22-15)18-21-10-12-25(18)11-7-16-23-17(24-26-16)13-5-3-4-8-19-13/h3-6,8-10,12H,2,7,11H2,1H3
• InChIKey: QGNBLIWKAMSIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 2-ethyl-4-(1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazol-2-yl)pyrimidine
• 别名: 2-ethyl-4-{1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1369386
• LogD (pH = 7.4): 3.1388605
• Log P: 3.138885
• 摩尔折射率: 116.692 cm^3
• 极化性: 36.857613 Å^3
• 极化表面积: 95.41 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: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 6