6-ethyl-2-(pyrrolidin-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 260895
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c12nc([nH]c(=O)c1cc(s2)CC)N1CCCC1
• Canonical SMILES: CCc1cc2c(s1)nc([nH]c2=O)N1CCCC1
• InChI: InChI=1S/C12H15N3OS/c1-2-8-7-9-10(16)13-12(14-11(9)17-8)15-5-3-4-6-15/h7H,2-6H2,1H3,(H,13,14,16)
• InChIKey: BEDUBZHBHWDQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-(pyrrolidin-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-(pyrrolidin-1-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-2-(pyrrolidin-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD05742259
• PubChem SID: 164316805
• PubChem CID: 852929

CALCULATED PROPERTIES

• Acid pKa: 10.8591175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1782863
• LogD (pH = 7.4): 2.4772975
• Log P: 2.479312
• Molar Refractivity: 69.645 cm^3
• Polarizability: 25.077883 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%