2-{5-Benzyl-2-[1-Ethyl-4-(Tetrahydro-2H-Pyran-4-Ylamino)-1H-Pyrazolo[3,4-B]Pyridin-5-Yl]-1,3-Oxazol-4-Yl}-1-(1-Pyrrolidinyl)Ethanone

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Properties Simple | Detailed

Formula C29H34N6O3
IUPAC Name 2-[5-benzyl-2-[1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[3,4-b]pyridin-1-ium-5-yl]oxazol-4-yl]-1-pyrrolidin-1-yl-ethanone
Molecular Mass 514.619 g·mol−1
Heat of Formation -96.6 ± 16.7 kJ·mol−1
Dipole Moment 5.65 ± 1.08 D
Volume 621.06 Å 3
Surface Area 480.36 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy 2.81 ± eV
Point Group Symmetry C1
InChIKey XOLUUYCIKUMYDW-UHFFFAOYSA-N
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