3-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 846651
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c12c(ncn(c1=O)Cc1cc3c(OCO3)cc1)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12N2O3S/c1-9-4-11-14(21-9)16-7-17(15(11)18)6-10-2-3-12-13(5-10)20-8-19-12/h2-5,7H,6,8H2,1H3
• InChIKey: NDELJJLLKPAHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8878853
• LogD (pH = 7.4): 2.8884163
• Log P: 2.8884232
• Molar Refractivity: 79.4976 cm^3
• Polarizability: 29.379072 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.22
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2