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

• ChemBase ID: 456193
• Molecular Formular: C27H27FN4O2
• Molecular Mass: 458.5272832
• Monoisotopic Mass: 458.21180434
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1cc(OC)ccc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C27H27FN4O2/c1-18-7-5-11-22-26(18)31-24(32-27(22)30-16-20-9-3-4-12-23(20)28)17-29-25(33)14-13-19-8-6-10-21(15-19)34-2/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,33)(H,30,31,32)
• InChIKey: OTNCAHDUKMTDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.821852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.4850783
• LogD (pH = 7.4): 5.4962916
• Log P: 5.496438
• Molar Refractivity: 132.392 cm^3
• Polarizability: 50.715714 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.8
• LOG S: -7.09
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8