Geometry & MOs

Info

ID:	360217
PubChem CID:	127300860
Reduced:	ON4C9H12 (2)
Stoich.:	AB4C9D12 (2)
Weight, g/mol:	366.180424
ΔH_f, kcal/mol:	29.27
Dipole, Da:	8.33
IP(EA), eV:	-9.23(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)CN3C=NC4=C(C3=O)C=NN4C

DOS

IR

Vibrations