Table 1.

pK_a values by ¹H-NMR measurement and prediction^a

ΨdC derivatives	3MeAP	DHAID	THNTD	AID	4MeAP	4OMeAP
pKa value by NMR	6.3b	6.8	7.4	4.1	6.8	7.3
Jaguar pKa prediction	7.1	7.2	7.6	5.0	7.3	7.5

^aThe pK_a values were determined from the titration plots in Supplementary Figure S2. The pK_a of the 1-N of aminopyridine was calculated using a compound in which the ΨdC part was replaced by a methyl group using Jaguar (ver. 8.1) (32).

^bData from (25).