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

• ChemBase ID: 469199
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)N
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N)c1cc(oc1C)C
• InChI: InChI=1S/C16H16N4O3/c1-4-5-20-13(11-6-9(2)23-10(11)3)8-19-7-12(14(17)21)18-15(19)16(20)22/h4,6-8H,1,5H2,2-3H3,(H2,17,21)
• InChIKey: BAXUYTVSZSGZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7457422
• LogD (pH = 7.4): 0.7457425
• Log P: 0.7457422
• Molar Refractivity: 86.0321 cm^3
• Polarizability: 31.016739 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.73
• Polar Surface Area: 95.53 Å^2
• Rotatable Bonds: 4