N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methoxypropanamide

• ChemBase ID: 764743
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nc2c(C(NC(=O)CCOC)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: COCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2)12-18(24-20(27)10-11-28-4)17-14-23-21(25-19(17)13-22)26(3)15-16-8-6-5-7-9-16/h5-9,14,18H,10-13,15H2,1-4H3,(H,24,27)
• InChIKey: BLPILVAUAOTKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methoxypropanamide
• IUPAC Traditional name: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-3-methoxypropanamide
• Synonyms: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.013188
• LogD (pH = 7.4): 3.0182548
• Log P: 3.0183198
• Molar Refractivity: 111.5612 cm^3
• Polarizability: 42.45701 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -5.11
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6