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

• ChemBase ID: 122360
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CSCCN
• Canonical SMILES: NCCSCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H13N3OS/c12-5-6-16-7-10-13-9-4-2-1-3-8(9)11(15)14-10/h1-4H,5-7,12H2,(H,13,14,15)
• InChIKey: NZMUOUFRBXYECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216713
• PubChem CID: 9079019

CALCULATED PROPERTIES

• Acid pKa: 10.02215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6727297
• LogD (pH = 7.4): -1.8612293
• Log P: -0.17534003
• Molar Refractivity: 68.0231 cm^3
• Polarizability: 25.095413 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true