3-(2-methoxyethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 604312
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: c12c(=O)n(cnc1scc2)CCOC
• Canonical SMILES: COCCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C9H10N2O2S/c1-13-4-3-11-6-10-8-7(9(11)12)2-5-14-8/h2,5-6H,3-4H2,1H3
• InChIKey: JEZSETNALSVWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-methoxyethyl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(2-methoxyethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8470238
• LogD (pH = 7.4): 0.84786946
• Log P: 0.8478803
• Molar Refractivity: 55.1053 cm^3
• Polarizability: 19.961994 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.4
• LOG S: -1.07
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3