Forecast pKa and logP values of the substituted pyridine by natural atomic orbital charges was written by Fei, Ning-ye;Xu, Wei-hui;Zheng, Jing-da;Ding, Chao;Xu, Sha-sha;Xu, Sha-sha;Zhong, Ai-guo. And the article was included in Guangzhou Huagong in 2013.Computed Properties of C8H11N This article mentions the following:
Using the d. functional theory (DFT) and B3LYP/3-21G level group, optimization of the mol. structure of 24-substituted pyridines, it was found between the pyridine ring nitrogen atom natural AOs charge value (NBO) and its exptl. ionization constants values (logKa) and n-octanol-water partition coefficient (logP), there was a good linear relationship (R1=0.98, R2=0.88). Then kinds of unknown logKa/logP value of multi-substituted pyridine compounds NBO parameters were substituted into the fitted one-parameter linear equations. It was found that polysubstituted with popular software ACD Lab 6.0 was close to the forecast pyridine logKa/logP values, with the correlation coefficient R between 0.80-0.90 and the relative deviation between 1%-3%. In the experiment, the researchers used many compounds, for example, 2-Isopropylpyridine (cas: 644-98-4Computed Properties of C8H11N).
2-Isopropylpyridine (cas: 644-98-4) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Many analogues of pyridine are known where N is replaced by other heteroatoms . Substitution of one C–H in pyridine with a second N gives rise to the diazine heterocycles (C4H4N2), with the names pyridazine, pyrimidine, and pyrazine.Computed Properties of C8H11N