3-{[6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase ID: 464988
• Molecular Formular: C21H25N5O4
• Molecular Mass: 411.4543
• Monoisotopic Mass: 411.19065431
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C
• InChI: InChI=1S/C21H25N5O4/c1-12(2)6-8-26-17(15-9-13(3)30-14(15)4)11-25-10-16(24-19(25)21(26)29)20(28)23-7-5-18(22)27/h6,9-11H,5,7-8H2,1-4H3,(H2,22,27)(H,23,28)
• InChIKey: RDKBPRVUYVUPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• IUPAC Traditional name: 3-{[6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-6-(2,5-dimethyl-3-furyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5074679
• LogD (pH = 7.4): 0.50746787
• Log P: 0.507468
• Molar Refractivity: 113.4905 cm^3
• Polarizability: 41.445526 Å^3
• Polar Surface Area: 123.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -3.49
• Polar Surface Area: 124.63 Å^2
• Rotatable Bonds: 7