3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]propanoic acid

• ChemBase ID: 329815
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: n1c(nc2c(c1N)cc(c(c2)OC)OC)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-25-15-9-13-14(10-16(15)26-2)21-19(22-18(13)20)12-6-3-11(4-7-12)5-8-17(23)24/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,23,24)(H2,20,21,22)
• InChIKey: YWJGMOUZSLNFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]propanoic acid
• Synonyms: 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.27253
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6657968
• LogD (pH = 7.4): 0.34585708
• Log P: 1.7419143
• Molar Refractivity: 108.0605 cm^3
• Polarizability: 38.517757 Å^3
• Polar Surface Area: 107.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -2.59
• Polar Surface Area: 107.56 Å^2
• Rotatable Bonds: 6