2-ethyl-5-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]pyrimidine

• ChemBase编号: 517601
• 分子式: C16H15FN4
• 平均质量: 282.3155032
• 单一同位素质量: 282.12807472
• SMILES: n1(c(c2cnc(nc2)CC)ncc1)c1cc(ccc1C)F
• Canonical SMILES: CCc1ncc(cn1)c1nccn1c1cc(F)ccc1C
• InChI: InChI=1S/C16H15FN4/c1-3-15-19-9-12(10-20-15)16-18-6-7-21(16)14-8-13(17)5-4-11(14)2/h4-10H,3H2,1-2H3
• InChIKey: PXNYYBVCOOJZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[1-(5-fluoro-2-methylphenyl)imidazol-2-yl]pyrimidine
• 别名: 2-ethyl-5-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3880343
• LogD (pH = 7.4): 3.6286957
• Log P: 3.6330495
• 摩尔折射率: 100.2812 cm^3
• 极化性: 30.918058 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.45
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3