2-amino-4-{[(1R,2S)-2-phenylcyclopropyl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 451461
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c1(nc(nc2c1cc(C(=O)O)cc2)N)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: Nc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C18H16N4O2/c19-18-21-14-7-6-11(17(23)24)8-13(14)16(22-18)20-15-9-12(15)10-4-2-1-3-5-10/h1-8,12,15H,9H2,(H,23,24)(H3,19,20,21,22)/t12-,15+/m0/s1
• InChIKey: DHULFWDLXSKNCN-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[(1R,2S)-2-phenylcyclopropyl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[(1R,2S)-2-phenylcyclopropyl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[(1R*,2S*)-2-phenylcyclopropyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0997467
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.90308857
• LogD (pH = 7.4): 0.39141357
• Log P: 0.91460764
• Molar Refractivity: 92.9882 cm^3
• Polarizability: 34.954235 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.89
• LOG S: -4.86
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4