The insensitive properties of explosives containing pyridine/aminobenzene rings are combined with the high energy of nitramine explosives, and the concept of new nitramine explosive containing pyridine/aminobenzene ring is proposed, into which the nitramine group with N—N bonds is introduced as much as possible. Based on the research of regular relationship between molecular & crystal structure and explosive property & security performance, the molecular structures of several target compounds and their synthetic method are designed. The simulation results reveal that the detonation properties of these compounds are excellent. According to the calculated bond dissociation energies (BDE), the N—NO₂ bond is the trigger bond during the thermolysis initiation process. The synthetic routes are obtained with different synthetic reactions such as condensation, N-nitration, N-oxidation and C-nitration and so on.