2-{[(2-aminoethyl)sulfanyl]methyl}-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 123155
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CSCCN
• Canonical SMILES: NCCSCc1nc2cc(OC)c(cc2c(=O)[nH]1)OC
• InChI: InChI=1S/C13H17N3O3S/c1-18-10-5-8-9(6-11(10)19-2)15-12(16-13(8)17)7-20-4-3-14/h5-6H,3-4,7,14H2,1-2H3,(H,15,16,17)
• InChIKey: NYHKDSVYFMGWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminoethyl)sulfanyl]methyl}-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(2-aminoethyl)sulfanyl]methyl}-6,7-dimethoxy-3H-quinazolin-4-one
• Synonyms: 2-(((2-aminoethyl)thio)methyl)-6,7-dimethoxyquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162217508
• PubChem CID: 38999876

CALCULATED PROPERTIES

• Acid pKa: 10.029837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.987321
• LogD (pH = 7.4): -2.177953
• Log P: -0.48490894
• Molar Refractivity: 80.9495 cm^3
• Polarizability: 30.163765 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true