2-{[6-(quinolin-6-yl)pyrazin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 461870
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: n1c(c2cc3c(nccc3)cc2)cncc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cncc(n1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C15H11N3O2S/c19-15(20)9-21-14-8-16-7-13(18-14)11-3-4-12-10(6-11)2-1-5-17-12/h1-8H,9H2,(H,19,20)
• InChIKey: MJNMUYXMDGDMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(quinolin-6-yl)pyrazin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[6-(quinolin-6-yl)pyrazin-2-yl]sulfanyl}acetic acid
• Synonyms: [(6-quinolin-6-ylpyrazin-2-yl)thio]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.626082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36464632
• LogD (pH = 7.4): -1.1573119
• Log P: 1.266522
• Molar Refractivity: 79.7343 cm^3
• Polarizability: 33.375633 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.07
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 4