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

• ChemBase ID: 376912
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: c12c(=O)n(cnc1scc2)CCOCCO
• Canonical SMILES: OCCOCCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C10H12N2O3S/c13-3-5-15-4-2-12-7-11-9-8(10(12)14)1-6-16-9/h1,6-7,13H,2-5H2
• InChIKey: QOMUIPMPBYKGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.157053
• LogD (pH = 7.4): 0.15776911
• Log P: 0.15777826
• Molar Refractivity: 61.3976 cm^3
• Polarizability: 22.465237 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.13
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5