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

• ChemBase ID: 861765
• Molecular Formular: C24H27FN4
• Molecular Mass: 390.4963832
• Monoisotopic Mass: 390.2219751
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NC2(CC2)c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C24H27FN4/c1-17-21-16-19(25)9-10-22(21)27-23(26-17)29-14-5-8-20(11-15-29)28-24(12-13-24)18-6-3-2-4-7-18/h2-4,6-7,9-10,16,20,28H,5,8,11-15H2,1H3
• InChIKey: QIKATULQTJMUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5643498
• LogD (pH = 7.4): 2.5553439
• Log P: 4.760892
• Molar Refractivity: 114.4974 cm^3
• Polarizability: 44.849644 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: 4.93
• LOG S: -5.51
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4