N-benzyl-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine

• ChemBase ID: 517858
• Molecular Formular: C23H28N4
• Molecular Mass: 360.49522
• Monoisotopic Mass: 360.23139692
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NCc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-17-10-11-21-18(2)25-23(26-22(21)15-17)27-13-6-9-20(12-14-27)24-16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,20,24H,6,9,12-14,16H2,1-2H3
• InChIKey: BTZNNRCXHSQMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• IUPAC Traditional name: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• Synonyms: N-benzyl-1-(4,7-dimethyl-2-quinazolinyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3659822
• LogD (pH = 7.4): 2.3255713
• Log P: 4.742278
• Molar Refractivity: 112.2214 cm^3
• Polarizability: 44.08325 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.92
• LOG S: -5.89
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4