3-(pyridin-3-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 237973
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1cnccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1Cc1cccnc1
• InChI: InChI=1S/C14H11N3OS/c18-13-11-5-1-2-6-12(11)16-14(19)17(13)9-10-4-3-7-15-8-10/h1-8H,9H2,(H,16,19)
• InChIKey: PZLVJPPOFNKHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(pyridin-3-ylmethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-mercapto-3-(pyridin-3-ylmethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD00104425
• PubChem SID: 164293883
• PubChem CID: 710792

CALCULATED PROPERTIES

• Acid pKa: 6.3913355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3648639
• LogD (pH = 7.4): 1.6709476
• Log P: 2.3229847
• Molar Refractivity: 78.0106 cm^3
• Polarizability: 28.597433 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%