N-[(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}phenyl)methyl]acetamide

• ChemBase ID: 324567
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c12cc(c3ccc(CNC(=O)C)cc3)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1ccc(cc1)CNC(=O)C
• InChI: InChI=1S/C19H20N4O2/c1-13(25)21-11-14-2-4-15(5-3-14)16-6-7-18-17(10-16)19(20-8-9-24)23-12-22-18/h2-7,10,12,24H,8-9,11H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: DBEOIIRKHYXPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}phenyl)methyl]acetamide
• IUPAC Traditional name: N-[(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}phenyl)methyl]acetamide
• Synonyms: N-(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}benzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27288
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3179319
• LogD (pH = 7.4): 1.3929878
• Log P: 1.3940365
• Molar Refractivity: 98.6535 cm^3
• Polarizability: 39.192642 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -2.74
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6