2-{[(2-aminoethyl)sulfanyl]methyl}-7-chloro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 122362
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: c1(=O)c2c(nc([nH]1)CSCCN)cc(cc2)Cl
• Canonical SMILES: NCCSCc1nc2cc(Cl)ccc2c(=O)[nH]1
• InChI: InChI=1S/C11H12ClN3OS/c12-7-1-2-8-9(5-7)14-10(15-11(8)16)6-17-4-3-13/h1-2,5H,3-4,6,13H2,(H,14,15,16)
• InChIKey: ZLAZJJIRUXIEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminoethyl)sulfanyl]methyl}-7-chloro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(2-aminoethyl)sulfanyl]methyl}-7-chloro-3H-quinazolin-4-one
• Synonyms: 2-(((2-aminoethyl)thio)methyl)-7-chloroquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162216715
• PubChem CID: 16394889

CALCULATED PROPERTIES

• Acid pKa: 10.0198555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0672908
• LogD (pH = 7.4): -1.256892
• Log P: 0.4268312
• Molar Refractivity: 72.8279 cm^3
• Polarizability: 26.996359 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true