5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide

• ChemBase ID: 791614
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C13H13N3O2S/c1-8-4-15-11(5-14-8)6-16-13(18)10-3-12(9(2)17)19-7-10/h3-5,7H,6H2,1-2H3,(H,16,18)
• InChIKey: OWLWXKFOPGVJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.020046216
• LogD (pH = 7.4): 0.020061102
• Log P: 0.02006139
• Molar Refractivity: 71.6939 cm^3
• Polarizability: 27.042662 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -2.78
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4