Fig. 6
From: A database of steric and electronic properties of heteroaryl substituents
Utilizing heteroaryl descriptors to predict experimental reactivity and selectivity. (a) Reactivity prediction of nucleophilic aromatic substitution with chloro-substituted heteroaryl electrophiles with experimental reactivity data from Leitch et al.21 q(Het)-CM5: Charge Model 5 (CM5) charge of the heteroaryl group. (b) Reactivity prediction of 2-sulphonylpyrimidine warheads with experimental thiol reactivity data from Baud et al.71. (c) Site-selectivity prediction for radical-mediated C–H functionalization of electron-deficient heteroarenes with selectivity reported by Baran et al.10.
