N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-(3-methoxyphenyl)acetamide

• ChemBase ID: 608896
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)Cc1cc(OC)ccc1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1nc(CNC(=O)Cc2cccc(c2)OC)nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-3-31(19-20-10-5-4-6-11-20)27-23-14-7-8-15-24(23)29-25(30-27)18-28-26(32)17-21-12-9-13-22(16-21)33-2/h4-16H,3,17-19H2,1-2H3,(H,28,32)
• InChIKey: ADSBOOQJGPRQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-(3-methoxyphenyl)acetamide
• IUPAC Traditional name: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-(3-methoxyphenyl)acetamide
• Synonyms: N-({4-[benzyl(ethyl)amino]-2-quinazolinyl}methyl)-2-(3-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.417017
• LogD (pH = 7.4): 5.424895
• Log P: 5.424997
• Molar Refractivity: 131.5168 cm^3
• Polarizability: 51.179947 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -5.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7