2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 646593
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(nc(nc2c1cc(C(=O)O)cc2)N)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)Nc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C17H16N4O3/c18-17-20-13-7-6-11(16(23)24)8-12(13)15(21-17)19-14(9-22)10-4-2-1-3-5-10/h1-8,14,22H,9H2,(H,23,24)(H3,18,19,20,21)/t14-/m0/s1
• InChIKey: WGGJQXJDSRFZIS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0993764
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.034150325
• LogD (pH = 7.4): -0.51019824
• Log P: 0.04679935
• Molar Refractivity: 91.7855 cm^3
• Polarizability: 34.53782 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.47
• LOG S: -3.68
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 5