Geometry & MOs

Info

ID:	416865
PubChem CID:	135090617
Reduced:	O2N6C19H22 (1)
Stoich.:	A2B6C19D22 (1)
Weight, g/mol:	316.164774
ΔH_f, kcal/mol:	-0.83
Dipole, Da:	4.11
IP(EA), eV:	-8.85(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC2=NC(=CC(=O)N2N1)CN(C[C@@H]3CCC(=O)N3)CC4=CC=CC=N4

DOS

IR

Vibrations