2-chloro-4-(5,6-dimethylpyrazin-2-yl)benzamide

• ChemBase ID: 565199
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: c1(c(cc(c2nc(c(nc2)C)C)cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)c1cnc(c(n1)C)C
• InChI: InChI=1S/C13H12ClN3O/c1-7-8(2)17-12(6-16-7)9-3-4-10(13(15)18)11(14)5-9/h3-6H,1-2H3,(H2,15,18)
• InChIKey: ZQTXUPIWNSZINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(5,6-dimethylpyrazin-2-yl)benzamide
• IUPAC Traditional name: 2-chloro-4-(5,6-dimethylpyrazin-2-yl)benzamide
• Synonyms: 2-chloro-4-(5,6-dimethylpyrazin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.834073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2883792
• LogD (pH = 7.4): 1.2884032
• Log P: 1.288402
• Molar Refractivity: 69.5746 cm^3
• Polarizability: 27.728346 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.24
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2