N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methoxyacetamide

• ChemBase ID: 659257
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc2c(C(NC(=O)COC)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: COCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2)10-17(23-19(26)14-27-4)16-12-22-20(24-18(16)11-21)25(3)13-15-8-6-5-7-9-15/h5-9,12,17H,10-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: GFBFBNCYRUHAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-2-methoxyacetamide
• Synonyms: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7761753
• LogD (pH = 7.4): 2.7812414
• Log P: 2.781307
• Molar Refractivity: 106.8618 cm^3
• Polarizability: 40.615818 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.47
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5