1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-(thiophen-2-yl)ethyl]azepan-4-amine

• ChemBase ID: 521769
• Molecular Formular: C21H25FN4S
• Molecular Mass: 384.5134032
• Monoisotopic Mass: 384.17839604
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCCc2sccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C21H25FN4S/c1-15-19-14-16(22)6-7-20(19)25-21(24-15)26-11-2-4-17(9-12-26)23-10-8-18-5-3-13-27-18/h3,5-7,13-14,17,23H,2,4,8-12H2,1H3
• InChIKey: FXQLAHGOJJMFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3403132
• LogD (pH = 7.4): 1.9077401
• Log P: 4.573101
• Molar Refractivity: 109.1519 cm^3
• Polarizability: 42.28931 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.3
• LOG S: -5.96
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5