(2S)-2-{[6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase ID: 527405
• Molecular Formular: C21H22FN5O3
• Molecular Mass: 411.4294832
• Monoisotopic Mass: 411.17066781
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N[C@H](C(=O)N)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN5O3/c1-12(2)8-9-27-17(14-4-6-15(22)7-5-14)11-26-10-16(25-19(26)21(27)30)20(29)24-13(3)18(23)28/h4-8,10-11,13H,9H2,1-3H3,(H2,23,28)(H,24,29)/t13-/m0/s1
• InChIKey: XHUBNWDTVVKQRA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.952614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4425533
• LogD (pH = 7.4): 1.4425532
• Log P: 1.4425533
• Molar Refractivity: 110.6886 cm^3
• Polarizability: 40.71342 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: 2.21
• LOG S: -4.09
• Polar Surface Area: 111.49 Å^2
• Rotatable Bonds: 6