6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid

• ChemBase ID: 527032
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: n1c(C(=O)O)cncc1c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C16H13N3O3/c1-9-3-4-11-10(5-6-14(22-2)15(11)18-9)12-7-17-8-13(19-12)16(20)21/h3-8H,1-2H3,(H,20,21)
• InChIKey: MGVOQMAVSAFFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid
• Synonyms: 6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.624955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32366502
• LogD (pH = 7.4): -1.6517253
• Log P: 1.2057445
• Molar Refractivity: 78.3686 cm^3
• Polarizability: 32.727856 Å^3
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -2.13
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 3