中文摘要：

用量子化学密度泛函、分子力学及统计方法，对二烷氧基喹唑啉衍生物进行定量构效关系（QSAR）研究。由计算所得的化合物分子的几何结构、电子结构参数和分子性质为广义描述符（变量），通过逐步回归分析，筛选出主要因素，建立QSAR方程。结果表明化合物的偶极距（μ），A环C1和C3原子的净电荷（QC1和QC3）以及取代基马的立体参数（MR7）是影响化合物抑制活性的主要因素。方程的拟合相关系数（r^2）和交叉验证系数（q^2）分别为0．874和0．8093，表明方程具有良好的预测能力，可用于预测未知化合物的活性。基于此QSAR方程，设计了4个具有较高抑制活性的新的化合物并有待实验的验证。

英文摘要：

Quantitative structure-activity relationship （QSAR） studies of a series of dialkoxyquinazoline derivatives as a novel class of the platelet-derived growth factor receptor inhibitors had been carried out using the density functional theory （ DFT）, molecular mechanics（ MM ＋ ） and statistical methods. Some calculated parameters of geometric structures, electronic structures and molecular properties of the compounds were adopted as generalized descriptors （variables）. Via a stepwise regression analysis, some main independent factors affecting the activities of the compounds were selected out, and then the quantitative structure-activity relationship （QSAR） equation was established. The results suggested that the dipole moment （μ） of the compound, the net charges of C1 and C3 （Qcl and QC3 ）, as well as the stereoscopic parameter（MR7） of the substituent R7 on A-ring were the main independent factors contributing to the inhibitory activities of the compounds. The fitting correlation coefficient （ r^2 ） and the cross-validation coefficient （ q^2 ） for the model established by this study are 0. 874 and 0. 8093, respectively, showing this model with a good predictability. The QSAR equation can be used to estimate unknown inhibitory activity of this kind of compounds, and thus design new compounds with high inhibitory activities. Here, based on this QASR study, 4 new compounds with high inhibitory activities had been theoretically designed and they were waiting for experimental verification.