Description of the Reversed‐Phase High‐Performance Liquid Chromatography (RP‐HPLC) Capacity Factors and Octanol‐Water Partition Coefficients of 2‐Pyrazine and 2‐Pyridine Analogues Directly from the Three‐Dimensional Structures Using Comparative Molecular Field Analysis (CoMFA) Approach

Excellent correlations were obtained between the logarithm of capacity factors (log k′) previously measured from the reverse‐phase high‐performance liquid chromatography (RP‐HPLC) and the octanol‐water partition coefficients (log P) of 2‐substituted pyrazine and 2‐substituted pyridine derivatives and the descriptors obtained directly from the three‐dimensional structures using comparative molecular field analysis (CoMFA) approach. The results presented in this study illustrate the applicability of CoMFA in calculating log k′ and log P values directly from the three‐dimensional structures of the molecules.