3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]propanamide

• ChemBase ID: 650914
• Molecular Formular: C27H24F2N6O
• Molecular Mass: 486.5158664
• Monoisotopic Mass: 486.19796586
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1nc3c([nH]1)ccc(c3)F)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C27H24F2N6O/c1-16-5-4-7-19-26(16)34-24(35-27(19)31-14-17-6-2-3-8-20(17)29)15-30-25(36)12-11-23-32-21-10-9-18(28)13-22(21)33-23/h2-10,13H,11-12,14-15H2,1H3,(H,30,36)(H,32,33)(H,31,34,35)
• InChIKey: RXRLLKODHXOODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.755637
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8532186
• LogD (pH = 7.4): 5.0986614
• Log P: 5.1029043
• Molar Refractivity: 134.4811 cm^3
• Polarizability: 52.161247 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.29
• LOG S: -7.71
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 8