2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetic acid

• ChemBase ID: 120588
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c12c(nc(nc1ccc(c2)C)NCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CNc1nc2ccc(cc2c(n1)c1ccccc1)C
• InChI: InChI=1S/C17H15N3O2/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)20-17(19-14)18-10-15(21)22/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: HZDXKIPWPBDGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(6-methyl-4-phenylquinazolin-2-yl)amino]acetic acid
• Synonyms: 2-((6-methyl-4-phenylquinazolin-2-yl)amino)acetic acid

Database IDs

• PubChem SID: 162214941
• PubChem CID: 800517

CALCULATED PROPERTIES

• Acid pKa: 4.3551726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.129542
• LogD (pH = 7.4): 0.4742961
• Log P: 3.0602515
• Molar Refractivity: 84.8303 cm^3
• Polarizability: 34.12579 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true