Geometry & MOs

Info

ID:	71189
PubChem CID:	48414425
Reduced:	ON5C20H27 (1)
Stoich.:	AB5C20D27 (1)
Weight, g/mol:	384.198383
ΔH_f, kcal/mol:	54.61
Dipole, Da:	3.03
IP(EA), eV:	-8.96(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C(=CC(=N2)C(C)C)C(=O)N3CCN(CC3)CCC#C)C

DOS

IR

Vibrations