2D-QSAR studies on pyrazole compounds containing pyrimidine amino

作者：Wei Qing Li; Gao Jun; He Fu Jin; Zhang Shu Sheng^*

来源：Chinese Journal of Structural Chemistry, 2007, 26(10): 1232-1238.

• pyrimidine amino pyrazole compounds
• 2D-QSAR
• ab initio
• HF/3-21G

The quantitative structure-activity relationship (QSAR) of 16 pyrazole compounds was studied by ab initio method at the BF/3-21G level using Guassian03 soft. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression method was adopted to establish bi- and tri-parametric models between biological activity and some parameters. The lager Delta E and logP, the higher biological activity; and the biological activity would be promoted with the smaller mu, Q(N) and Q(PYRA). It provided a theory direction to synthesize some compounds with high activity.

• 出版日期2007
• 单位青岛科技大学