2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyridine-4-carboxamide

• ChemBase ID: 687825
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: C(=O)(c1cc(nc(c1)C)C)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C14H16N4O/c1-9-4-12(5-10(2)18-9)14(19)17-8-13-7-15-11(3)6-16-13/h4-7H,8H2,1-3H3,(H,17,19)
• InChIKey: ZUUPZNKRFGQGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyridine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48365504
• LogD (pH = 7.4): -0.40648037
• Log P: -0.4053996
• Molar Refractivity: 71.4273 cm^3
• Polarizability: 27.203705 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -1.56
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3