6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 493286
• Molecular Formular: C19H16ClN5O2S
• Molecular Mass: 413.88064
• Monoisotopic Mass: 413.07132346
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCCc1nccs1
• Canonical SMILES: O=C(c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)NCCc1nccs1
• InChI: InChI=1S/C19H16ClN5O2S/c1-24-15(12-4-2-3-5-13(12)20)11-25-10-14(23-17(25)19(24)27)18(26)22-7-6-16-21-8-9-28-16/h2-5,8-11H,6-7H2,1H3,(H,22,26)
• InChIKey: XDJPXWDUWAIPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.938267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9959058
• LogD (pH = 7.4): 1.9962851
• Log P: 1.9962901
• Molar Refractivity: 107.6055 cm^3
• Polarizability: 40.137413 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -4.08
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 5