3-{[6-(2-chlorophenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase ID: 541175
• Molecular Formular: C17H16ClN5O3
• Molecular Mass: 373.79364
• Monoisotopic Mass: 373.09416708
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C
• InChI: InChI=1S/C17H16ClN5O3/c1-22-13(10-4-2-3-5-11(10)18)9-23-8-12(21-15(23)17(22)26)16(25)20-7-6-14(19)24/h2-5,8-9H,6-7H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: WTHBBPJLFRQJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21089835
• LogD (pH = 7.4): 0.21089828
• Log P: 0.21089838
• Molar Refractivity: 96.3643 cm^3
• Polarizability: 35.839825 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -3.11
• Polar Surface Area: 111.49 Å^2
• Rotatable Bonds: 5