3-amino-6-(4-methanesulfonylphenyl)-N-phenylpyrazine-2-carboxamide

• ChemBase ID: 312874
• Molecular Formular: C18H16N4O3S
• Molecular Mass: 368.40964
• Monoisotopic Mass: 368.09431139
• SMILES: c1(c(ncc(n1)c1ccc(cc1)S(=O)(=O)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C)Nc1ccccc1
• InChI: InChI=1S/C18H16N4O3S/c1-26(24,25)14-9-7-12(8-10-14)15-11-20-17(19)16(22-15)18(23)21-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)(H,21,23)
• InChIKey: DUIHHZKTCSNTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-(4-methanesulfonylphenyl)-N-phenylpyrazine-2-carboxamide
• IUPAC Traditional name: 3-amino-6-(4-methanesulfonylphenyl)-N-phenylpyrazine-2-carboxamide
• Synonyms: VE-821

Database IDs

• CAS Number: 1232410-49-9

CALCULATED PROPERTIES

• Acid pKa: 12.157683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3045452
• LogD (pH = 7.4): 2.3045447
• Log P: 2.3045518
• Molar Refractivity: 100.6874 cm^3
• Polarizability: 39.221966 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ATM; ATR

Product Information

• Salt Data: Free Base