N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(thiophen-2-yl)propanamide

• ChemBase ID: 468940
• Molecular Formular: C24H23FN4OS
• Molecular Mass: 434.5290232
• Monoisotopic Mass: 434.1576606
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1sccc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H23FN4OS/c1-16-6-4-9-19-23(16)28-21(15-26-22(30)12-11-18-8-5-13-31-18)29-24(19)27-14-17-7-2-3-10-20(17)25/h2-10,13H,11-12,14-15H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: BGLDPFVCRUIUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(thiophen-2-yl)propanamide
• Synonyms: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5922556
• LogD (pH = 7.4): 5.603473
• Log P: 5.6036196
• Molar Refractivity: 122.9727 cm^3
• Polarizability: 46.845947 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.52
• LOG S: -7.16
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8