2-(piperazin-1-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 252546
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1CCNCC1
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1scc2
• InChI: InChI=1S/C11H14N4OS/c16-11-10-8(1-6-17-10)13-9(14-11)7-15-4-2-12-3-5-15/h1,6,12H,2-5,7H2,(H,13,14,16)
• InChIKey: YSHZFTJXLSQMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD08444387
• PubChem SID: 164308456
• PubChem CID: 16227281

CALCULATED PROPERTIES

• Acid pKa: 8.775994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.058667
• LogD (pH = 7.4): -1.7153984
• Log P: -0.5900566
• Molar Refractivity: 68.4642 cm^3
• Polarizability: 25.221558 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.143

Product Information

• Purity: 95%