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

• ChemBase ID: 706448
• Molecular Formular: C24H30N4
• Molecular Mass: 374.5218
• Monoisotopic Mass: 374.24704698
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NCCc1ccccc1
• InChI: InChI=1S/C24H30N4/c1-18-10-11-22-19(2)26-24(27-23(22)17-18)28-15-6-9-21(13-16-28)25-14-12-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,21,25H,6,9,12-16H2,1-2H3
• InChIKey: UBXQXNLDPYKKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6364484
• LogD (pH = 7.4): 2.2980306
• Log P: 5.030939
• Molar Refractivity: 116.9764 cm^3
• Polarizability: 45.8522 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.98
• LOG S: -6.22
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5