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7-ethyl-1-(4-fluorophenyl)-3-methyl-6-propylpyrimido[5,6-e]pyridazine

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摘 要: 7-ethyl-1-(4-fluorophenyl)-3-methyl-6-propylpyrimido[5,6-e]pyridazine-4,,5-dione,Canonical SMILES: CCCN1C(=NC2=C(C1=O)C(=O)C(=NN2C3=CC=C(C=C3)F)C)CC,InChI: InChI=1/C18H19FN4O2/c1-4-10-22-14(5-2)20-17-15(18(22)25)16(24)11(3)21-23,(17)13-8-6-12(19)7-9
[Synonyms]

[Structure]
 7-ethyl-1-(4-fluorophenyl)-3-methyl-6-propylpyrimido[5,6-e]pyridazine

[ Properties Computed from Structure]
Molecular Weight342.367463 [g/mol]
Molecular FormulaC18H19FN4O2
XLogP2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass342.149204
MonoIsotopic Mass342.149204
Topological Polar Surface Area65.3
Heavy Atom Count25
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 7-ethyl-1-(4-fluorophenyl)-3-methyl-6-propylpyrimido[5,6-e]pyridazine-4,
5-dione
Canonical SMILES: CCCN1C(=NC2=C(C1=O)C(=O)C(=NN2C3=CC=C(C=C3)F)C)CC
InChI: InChI=1/C18H19FN4O2/c1-4-10-22-14(5-2)20-17-15(18(22)25)16(24)11(3)21-23
(17)13-8-6-12(19)7-9-13/h6-9H,4-5,10H2,1-3H3

 
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