4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase ID: 691138
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: N1(C(c2nccs2)CCC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCC1c1nccs1
• InChI: InChI=1S/C18H18N4O2S/c19-17(24)11-3-4-14-13(8-11)16(23)9-12(21-14)10-22-6-1-2-15(22)18-20-5-7-25-18/h3-5,7-9,15H,1-2,6,10H2,(H2,19,24)(H,21,23)
• InChIKey: KLEGERYQSRLNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.594245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2478497
• LogD (pH = 7.4): 1.757873
• Log P: 1.7750303
• Molar Refractivity: 95.4934 cm^3
• Polarizability: 37.74912 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.1
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4