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

• ChemBase ID: 497476
• Molecular Formular: C15H18N4OS2
• Molecular Mass: 334.45962
• Monoisotopic Mass: 334.09220322
• SMILES: c12c(C(c3cnc(nc3)SCCCC)CC(=O)N1)c(ns2)C
• Canonical SMILES: CCCCSc1ncc(cn1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C15H18N4OS2/c1-3-4-5-21-15-16-7-10(8-17-15)11-6-12(20)18-14-13(11)9(2)19-22-14/h7-8,11H,3-6H2,1-2H3,(H,18,20)
• InChIKey: PVVYTHOLAXBIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8074741
• LogD (pH = 7.4): 2.807413
• Log P: 2.8080354
• Molar Refractivity: 91.8139 cm^3
• Polarizability: 34.147865 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.1
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5