2-{[6-(8-methylquinolin-5-yl)pyrazin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 703642
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: c1(c2c(nccc2)c(cc1)C)c1nc(SCC(=O)O)cnc1
• Canonical SMILES: OC(=O)CSc1cncc(n1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H13N3O2S/c1-10-4-5-11(12-3-2-6-18-16(10)12)13-7-17-8-14(19-13)22-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: DRTAQVNVDBZUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(8-methylquinolin-5-yl)pyrazin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[6-(8-methylquinolin-5-yl)pyrazin-2-yl]sulfanyl}acetic acid
• Synonyms: {[6-(8-methylquinolin-5-yl)pyrazin-2-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5839827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8329474
• LogD (pH = 7.4): -0.66414857
• Log P: 1.7543106
• Molar Refractivity: 84.7755 cm^3
• Polarizability: 35.14474 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: 2.86
• LOG S: -3.52
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 4