N-{2-[1-(4-methoxyquinazolin-6-yl)-1H-imidazol-4-yl]ethyl}acetamide

• ChemBase ID: 405965
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(cnc(c1)CCNC(=O)C)c1cc2c(ncnc2cc1)OC
• Canonical SMILES: COc1ncnc2c1cc(cc2)n1cnc(c1)CCNC(=O)C
• InChI: InChI=1S/C16H17N5O2/c1-11(22)17-6-5-12-8-21(10-20-12)13-3-4-15-14(7-13)16(23-2)19-9-18-15/h3-4,7-10H,5-6H2,1-2H3,(H,17,22)
• InChIKey: MPTSLEHCQBZOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(4-methoxyquinazolin-6-yl)-1H-imidazol-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[1-(4-methoxyquinazolin-6-yl)imidazol-4-yl]ethyl}acetamide
• Synonyms: N-{2-[1-(4-methoxyquinazolin-6-yl)-1H-imidazol-4-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36666897
• LogD (pH = 7.4): 0.87216234
• Log P: 0.88811296
• Molar Refractivity: 95.62 cm^3
• Polarizability: 34.22673 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -1.81
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5