N-cyclopentyl-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine

• ChemBase ID: 623179
• Molecular Formular: C20H27FN4
• Molecular Mass: 342.4535832
• Monoisotopic Mass: 342.2219751
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NC2CCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NC1CCCC1
• InChI: InChI=1S/C20H27FN4/c1-14-18-13-15(21)8-9-19(18)24-20(22-14)25-11-4-7-17(10-12-25)23-16-5-2-3-6-16/h8-9,13,16-17,23H,2-7,10-12H2,1H3
• InChIKey: ZLKSGQCFIBVRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.9890405
• Log P: 4.001787
• Molar Refractivity: 99.1972 cm^3
• Polarizability: 38.926834 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7578602

供应商提供(Chembridge)

• Log P: 4.03
• LOG S: -5.08
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1