3,5-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 570265
• Molecular Formular: C14H14N4O3S
• Molecular Mass: 318.35096
• Monoisotopic Mass: 318.07866133
• SMILES: c12c(sc(c3nc(no3)C3COCC3)c1C)ncn(c2=O)C
• Canonical SMILES: Cc1c(sc2c1c(=O)n(cn2)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O3S/c1-7-9-13(15-6-18(2)14(9)19)22-10(7)12-16-11(17-21-12)8-3-4-20-5-8/h6,8H,3-5H2,1-2H3
• InChIKey: XKEKZORFASGONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3,5-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3,5-dimethyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3568046
• LogD (pH = 7.4): 1.3568244
• Log P: 1.3568246
• Molar Refractivity: 93.2249 cm^3
• Polarizability: 30.060852 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.54
• LOG S: -1.98
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 2