6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine

• ChemBase ID: 2693
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1cnc2c(c1Nc1cc(ccc1)SC)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)SC
• InChI: InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)
• InChIKey: FUSDVOSGGMBSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine
• IUPAC Traditional name: 6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine
• Synonyms: 4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline

Database IDs

• PubChem SID: 160966142; 46507797
• PubChem CID: 1714

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.125572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7189894
• LogD (pH = 7.4): 3.7716053
• Log P: 3.7723205
• Molar Refractivity: 93.2855 cm^3
• Polarizability: 36.701134 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.92
• LOG S: -4.86
• Solubility (Water): 4.55e-03 g/l

DETAILS

DrugBank - DB02984

Drug information: experimental