3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 699696
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: c12c(=O)n(cnc1scc2C)CCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H14N4O2S/c1-3-9-15-10(19-16-9)4-5-17-7-14-12-11(13(17)18)8(2)6-20-12/h6-7H,3-5H2,1-2H3
• InChIKey: LBKIAHRNODRTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1049838
• LogD (pH = 7.4): 2.1053715
• Log P: 2.1053765
• Molar Refractivity: 77.6094 cm^3
• Polarizability: 27.529041 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -2.42
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 4