4-(6-ethoxypyridin-3-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase ID: 524331
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c12c(C(CC(=O)N1)c1cnc(cc1)OCC)c(ns2)C
• Canonical SMILES: CCOc1ccc(cn1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C14H15N3O2S/c1-3-19-12-5-4-9(7-15-12)10-6-11(18)16-14-13(10)8(2)17-20-14/h4-5,7,10H,3,6H2,1-2H3,(H,16,18)
• InChIKey: YMIYIAYNVKCTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-ethoxypyridin-3-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(6-ethoxypyridin-3-yl)-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• Synonyms: 4-(6-ethoxypyridin-3-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7792283
• LogD (pH = 7.4): 1.7797142
• Log P: 1.7803433
• Molar Refractivity: 77.8903 cm^3
• Polarizability: 28.972607 Å^3
• Polar Surface Area: 64.11 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: 2.39
• LOG S: -3.35
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3