N-[(3,4-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine

• ChemBase ID: 416523
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CNC2CCCN(CC2)c2nc(C)c3c(n2)ccc(c3)F)ccc1OC
• InChI: InChI=1S/C24H29FN4O2/c1-16-20-14-18(25)7-8-21(20)28-24(27-16)29-11-4-5-19(10-12-29)26-15-17-6-9-22(30-2)23(13-17)31-3/h6-9,13-14,19,26H,4-5,10-12,15H2,1-3H3
• InChIKey: LUKMYPKRXJHRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• Synonyms: N-(3,4-dimethoxybenzyl)-1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.24
• LOG S: -5.57
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 120.323 cm^3
• Polarizability: 46.912476 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8588343
• LogD (pH = 7.4): 1.8437988
• Log P: 4.056216