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

• ChemBase ID: 478509
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)O
• InChI: InChI=1S/C18H22N4O5/c1-10-5-13(11(2)27-10)15-8-22-7-14(20-16(22)18(25)21(15)3)17(24)19-6-12(23)9-26-4/h5,7-8,12,23H,6,9H2,1-4H3,(H,19,24)
• InChIKey: HLUQFKSGKZTNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43914202
• LogD (pH = 7.4): -0.43914223
• Log P: -0.43914202
• Molar Refractivity: 98.7721 cm^3
• Polarizability: 36.326385 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.47
• LOG S: -2.33
• Polar Surface Area: 111.0 Å^2
• Rotatable Bonds: 6