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

• ChemBase ID: 636649
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C)C
• InChI: InChI=1S/C21H26N4O4/c1-12(2)6-7-25-18(16-8-14(4)29-15(16)5)10-24-9-17(23-19(24)21(25)28)20(27)22-13(3)11-26/h6,8-10,13,26H,7,11H2,1-5H3,(H,22,27)
• InChIKey: TZNWJALCWNLIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3258876
• LogD (pH = 7.4): 1.3258874
• Log P: 1.3258876
• Molar Refractivity: 111.5954 cm^3
• Polarizability: 40.833363 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.51
• LOG S: -4.25
• Polar Surface Area: 101.77 Å^2
• Rotatable Bonds: 6