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

• ChemBase ID: 252825
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: c12c(=O)[nH]c(nc1ccs2)CNCCC
• Canonical SMILES: CCCNCc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C10H13N3OS/c1-2-4-11-6-8-12-7-3-5-15-9(7)10(14)13-8/h3,5,11H,2,4,6H2,1H3,(H,12,13,14)
• InChIKey: CNMZPQQLGJZTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691167
• PubChem SID: 164308735
• PubChem CID: 16227450

CALCULATED PROPERTIES

• Acid pKa: 9.173337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2945215
• LogD (pH = 7.4): 0.38662907
• Log P: 0.6917469
• Molar Refractivity: 61.6867 cm^3
• Polarizability: 22.575977 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%