2-amino-4-[(2-hydroxy-3-phenylpropyl)amino]quinazoline-6-carboxylic acid

• ChemBase ID: 510445
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C18H18N4O3/c19-18-21-15-7-6-12(17(24)25)9-14(15)16(22-18)20-10-13(23)8-11-4-2-1-3-5-11/h1-7,9,13,23H,8,10H2,(H,24,25)(H3,19,20,21,22)
• InChIKey: WYAWCJXOYBBANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(2-hydroxy-3-phenylpropyl)amino]quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-[(2-hydroxy-3-phenylpropyl)amino]quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-[(2-hydroxy-3-phenylpropyl)amino]quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0998814
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.3212438
• LogD (pH = 7.4): -0.18424414
• Log P: 0.33256105
• Molar Refractivity: 96.5405 cm^3
• Polarizability: 36.304157 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 3.09
• LOG S: -4.31
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 6