6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 707553
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H20N4O4/c1-10-6-13(11(2)26-10)15-9-22-8-14(19-16(22)18(25)20(15)3)17(24)21-5-4-12(23)7-21/h6,8-9,12,23H,4-5,7H2,1-3H3/t12-/m0/s1
• InChIKey: UYJGDMHZERWJCE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-methylimidazo[1,2-a]pyrazin-8-one
• Synonyms: 6-(2,5-dimethyl-3-furyl)-2-{[(3S)-3-hydroxypyrrolidin-1-yl]carbonyl}-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28005564
• LogD (pH = 7.4): -0.28005564
• Log P: -0.28005564
• Molar Refractivity: 95.5217 cm^3
• Polarizability: 34.87584 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -2.37
• Polar Surface Area: 92.98 Å^2
• Rotatable Bonds: 2