2-{[6-(4-fluorophenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}acetamide

• ChemBase ID: 506752
• Molecular Formular: C18H16FN5O3
• Molecular Mass: 369.3497432
• Monoisotopic Mass: 369.12371762
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)F)cc(n1)C(=O)NCC(=O)N
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(=O)N)c1ccc(cc1)F
• InChI: InChI=1S/C18H16FN5O3/c1-2-7-24-14(11-3-5-12(19)6-4-11)10-23-9-13(22-16(23)18(24)27)17(26)21-8-15(20)25/h2-6,9-10H,1,7-8H2,(H2,20,25)(H,21,26)
• InChIKey: UGPLFSFFYPDEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(4-fluorophenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[6-(4-fluorophenyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-2-yl]formamido}acetamide
• Synonyms: 7-allyl-N-(2-amino-2-oxoethyl)-6-(4-fluorophenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24379271
• LogD (pH = 7.4): 0.24379262
• Log P: 0.24379273
• Molar Refractivity: 96.2392 cm^3
• Polarizability: 35.23031 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.57
• Polar Surface Area: 111.49 Å^2
• Rotatable Bonds: 6