Geometry & MOs

Info

ID:	223627
PubChem CID:	85335330
Reduced:	ClN2O2C28H31 (1)
Stoich.:	AB2C2D28E31 (1)
Weight, g/mol:	463.248444
ΔH_f, kcal/mol:	-54.81
Dipole, Da:	6.26
IP(EA), eV:	-8.18(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-methyl-3-pyrrolidin-1-ylpropyl)-8-naphthalen-2-yl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Drug info:

PubChemData

Smile

C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5.Cl

DOS

IR

Vibrations