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

• ChemBase ID: 252824
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c12c(=O)[nH]c(nc1ccs2)CNCc1ccccc1
• Canonical SMILES: O=c1[nH]c(CNCc2ccccc2)nc2c1scc2
• InChI: InChI=1S/C14H13N3OS/c18-14-13-11(6-7-19-13)16-12(17-14)9-15-8-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,16,17,18)
• InChIKey: AVDSTGPCMIXUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691166
• PubChem SID: 164308734
• PubChem CID: 16227449

CALCULATED PROPERTIES

• Acid pKa: 9.0184145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25203353
• LogD (pH = 7.4): 1.6906521
• Log P: 1.7983803
• Molar Refractivity: 77.0267 cm^3
• Polarizability: 28.45718 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.65

Product Information

• Purity: 95%