N-(2,3-dihydro-1H-inden-2-yl)-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine

• ChemBase ID: 661889
• Molecular Formular: C24H27FN4
• Molecular Mass: 390.4963832
• Monoisotopic Mass: 390.2219751
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NC2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN4/c1-16-22-15-19(25)8-9-23(22)28-24(26-16)29-11-4-7-20(10-12-29)27-21-13-17-5-2-3-6-18(17)14-21/h2-3,5-6,8-9,15,20-21,27H,4,7,10-14H2,1H3
• InChIKey: ZUHXNLQKRSOVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5249332
• LogD (pH = 7.4): 2.0451303
• Log P: 4.7598753
• Molar Refractivity: 115.1314 cm^3
• Polarizability: 44.693455 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -6.23
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3