Hennemann, Matthias published the artcileA QSPR-approach to the estimation of the pKHB of six-membered nitrogen-heterocycles using quantum mechanically derived descriptors, Application of N,N-Dimethylpyrimidin-4-amine, the publication is Journal of Molecular Modeling [online computer file] (2002), 8(4), 95-101, database is CAplus and MEDLINE.
Descriptors derived from semiempirical (AM1) MO calculations have been used to construct a quant. structure-property relationship (QSPR) for the thermodn. hydrogen-bond basicity, pKHB, of a series of six-membered aromatic nitrogen-heterocycles. The resulting model uses four-descriptors (the Coulson charge on the nitrogen atom, the energy of the localized nitrogen lone-pair orbital, the p-orbital contribution to this MO and an accessibility angle). The model gives r2ev=0.95 for 51 compounds with a standard deviation between calculation and experiment of 0.13 log units.
Journal of Molecular Modeling [online computer file] published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, Application of N,N-Dimethylpyrimidin-4-amine.
Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia