N-[5-({3-Cyano-7-[(1-Methyl-1H-Imidazol-4-Yl)Amino]Pyrazolo[1,5-A]Pyrimidin-5-Yl}Amino)-2-Methylphenyl]Acetamide

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Properties Simple | Detailed

Formula C20H20N9O+
IUPAC Name n-[5-[[3-cyano-7-[(1-methyl-2h-imidazol-1-ium-2-ylium-4-yl)amino]pyrazolo[1,5-a]pyrimidin-8-ium-3a-ylium-5-yl]amino]-2-methyl-phenyl]acetamide
Molecular Mass 402.433 g·mol−1
Heat of Formation 502.4 ± 16.7 kJ·mol−1
Dipole Moment 5.45 ± 1.08 D
Volume 466.13 Å 3
Surface Area 419.96 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy 1.31 ± eV
Point Group Symmetry C1
InChIKey BVIIISKMMOOOPF-UHFFFAOYSA-N
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