摘要
根据分子拓扑理论,提出了含氮杂环化合物新的顶点原子价点价值δ_i^Y的计算方法,并由δ_i^Y构建了分子结构信息价连接性拓扑指数~mx^Y(m=0,1,2,…,n),还新提出了取代基染色指数I。用~mx^Y(m=0,1,2)和I研究了含氮杂环化合物的生物活性的构效关系,相关性优良,其计算值与实验值的吻合程度高于有关文献。新模型物理意义明确,计算方便,结果可靠。
Based on the molecular topological theory, a method for calculating new apex atomic valence point values δiY of nitrogen-containing heterocyclic compounds is proposed, a molecular structural information connectivity topological index mxY(m=0,1,2,......n) is built with δiY .substituting dyeing index I is newly proposed . The structural efficiency relationship of the biological activities of the nitrogen-containing heterocyclic compounds is studied by using mxY(m=0,1, 2) and I .thus its good correlation is obtained. Its matching level of calculated value with experimental value is higher than that represented in related documents. The new model has obvious physical significance with easy calculation and reliable result.
出处
《江汉石油学院学报》
CSCD
北大核心
2003年第1期126-128,共3页
Journal of Jianghan Petroleum Institute
基金
湖北省教育厅自然科学基金(2001A1006)
关键词
含氮杂环化合物
生物活性
定量构效分析
研究
heterocyclic compound
biological activity
structural information
connectivity index
imidazole-1-carbon-ylates
substituted phenoxypyriadazines
