2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide

• ChemBase ID: 313160
• Molecular Formular: C23H20N6O
• Molecular Mass: 396.4445
• Monoisotopic Mass: 396.16985929
• SMILES: c1(c(cc(cn1)CC(=O)Nc1ccc(cn1)c1cnccn1)C)c1ccnc(c1)C
• Canonical SMILES: O=C(Nc1ccc(cn1)c1cnccn1)Cc1cnc(c(c1)C)c1ccnc(c1)C
• InChI: InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
• InChIKey: XXYGTCZJJLTAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide
• IUPAC Traditional name: 2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide
• Synonyms: LGK-974

Database IDs

• CAS Number: 1243244-14-5

CALCULATED PROPERTIES

• Acid pKa: 11.94313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.123615
• LogD (pH = 7.4): 2.260264
• Log P: 2.2623343
• Molar Refractivity: 114.333 cm^3
• Polarizability: 45.78957 Å^3
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: beta-catenin; Wnt

Product Information

• Salt Data: Free Base