1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-fluorophenyl)methyl]azepan-4-amine

• ChemBase ID: 452152
• Molecular Formular: C22H24F2N4
• Molecular Mass: 382.4495664
• Monoisotopic Mass: 382.19690323
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCc1ccccc1F
• InChI: InChI=1S/C22H24F2N4/c1-15-19-13-17(23)8-9-21(19)27-22(26-15)28-11-4-6-18(10-12-28)25-14-16-5-2-3-7-20(16)24/h2-3,5,7-9,13,18,25H,4,6,10-12,14H2,1H3
• InChIKey: OGHZVNLPOLXUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-fluorophenyl)methyl]azepan-4-amine
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-fluorophenyl)methyl]azepan-4-amine
• Synonyms: N-(2-fluorobenzyl)-1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4080266
• LogD (pH = 7.4): 2.7644973
• Log P: 4.5142603
• Molar Refractivity: 107.613 cm^3
• Polarizability: 41.52527 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: 4.73
• LOG S: -5.94
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4