2-(methylsulfanyl)-7-({3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 512475
• Molecular Formular: C14H11N5O3S2
• Molecular Mass: 361.39884
• Monoisotopic Mass: 361.03033124
• SMILES: n12c(sc(n1)SC)nc(cc2=O)CN1c2c(OCC1=O)cccn2
• Canonical SMILES: CSc1nn2c(s1)nc(cc2=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C14H11N5O3S2/c1-23-14-17-19-10(20)5-8(16-13(19)24-14)6-18-11(21)7-22-9-3-2-4-15-12(9)18/h2-5H,6-7H2,1H3
• InChIKey: DVBDTEBPQYELDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-7-({3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 2-(methylsulfanyl)-7-({3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 4-{[2-(methylthio)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8150121
• LogD (pH = 7.4): 1.8150605
• Log P: 1.8150611
• Molar Refractivity: 91.6613 cm^3
• Polarizability: 34.43029 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.06
• LOG S: -3.2
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3