N-(2,3-dihydroxypropyl)-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 637518
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)O
• InChI: InChI=1S/C17H20N4O5/c1-9-4-12(10(2)26-9)14-7-21-6-13(16(24)18-5-11(23)8-22)19-15(21)17(25)20(14)3/h4,6-7,11,22-23H,5,8H2,1-3H3,(H,18,24)
• InChIKey: NUQPVGLWHONTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: N-(2,3-dihydroxypropyl)-6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645303
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0822685
• LogD (pH = 7.4): -1.0822687
• Log P: -1.0822685
• Molar Refractivity: 94.0209 cm^3
• Polarizability: 34.433884 Å^3
• Polar Surface Area: 120.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.42
• LOG S: -2.78
• Polar Surface Area: 122.0 Å^2
• Rotatable Bonds: 5