3-{[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: 499909
• 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)NCCC(=O)N
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)NCCC(=O)N
• InChI: InChI=1S/C21H22FN5O3/c1-13(2)8-10-27-17(14-3-5-15(22)6-4-14)12-26-11-16(25-19(26)21(27)30)20(29)24-9-7-18(23)28/h3-6,8,11-12H,7,9-10H2,1-2H3,(H2,23,28)(H,24,29)
• InChIKey: ADOUEZIZRBFDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[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: 3-{[6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-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: 13.919291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1108017
• LogD (pH = 7.4): 1.1108016
• Log P: 1.1108017
• Molar Refractivity: 110.8941 cm^3
• Polarizability: 40.713478 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.43
• Polar Surface Area: 111.49 Å^2
• Rotatable Bonds: 7