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

• ChemBase ID: 489003
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC[C@@H](O)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC[C@@H](O)C)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N4O4/c1-5-6-23-16(14-7-12(3)27-13(14)4)10-22-9-15(21-17(22)19(23)26)18(25)20-8-11(2)24/h5,7,9-11,24H,1,6,8H2,2-4H3,(H,20,25)/t11-/m0/s1
• InChIKey: XOAAWNMDKXWFMQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69589126
• LogD (pH = 7.4): 0.69589114
• Log P: 0.69589126
• Molar Refractivity: 101.6399 cm^3
• Polarizability: 37.16928 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: 1.44
• LOG S: -3.13
• Polar Surface Area: 101.77 Å^2
• Rotatable Bonds: 6