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

• ChemBase编号: 526057
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(n(ccn1)CCc1nc(no1)CC)c1cnc(nc1)c1occc1
• Canonical SMILES: CCc1noc(n1)CCn1ccnc1c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C17H16N6O2/c1-2-14-21-15(25-22-14)5-7-23-8-6-18-17(23)12-10-19-16(20-11-12)13-4-3-9-24-13/h3-4,6,8-11H,2,5,7H2,1H3
• InChIKey: LQTYBNCNKGJSTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.274013
• LogD (pH = 7.4): 2.6456275
• Log P: 2.654022
• 摩尔折射率: 111.9838 cm^3
• 极化性: 34.633053 Å^3
• 极化表面积: 95.66 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: 7
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6