Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

Table 1

Structures and inhibitory activity of compounds analyzed.

Compound	R	p𝐾𝑖^a
		hA^b2A	hA1^c
1	Ph	−1.9395	−2.4623
2	3-pyridyl	−2.0792	−3.3222
3	4-pyridyl	−1.6021	−2.9138
4	3-MeO-Ph	0.0362	−1.8129
5	2-F-3-MeO-Ph	0.2218	−2.0414
6	3,5-di-MeO-Ph	0.7212	−1.3424
7	5-MeO-3-pyridyl	−0.3617	−2.2788
8	5-OH-3-pyridyl8	−0.4623	−2.2900
9	5-(2-methoxy-ethoxy)-3-pyridyl	−0.4914	−2.0414

aExp: biological activity (nM) expressed as −log𝐾_𝑖 MCH-R1 antagonists.
bSpecific in the binding at hA_2A receptors expressed in HEK293 cells.
cSpecific in the binding at hA₁ receptors expressed in HEK293 cells.