N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-4-methylthiophene-2-sulfonamide

• ChemBase ID: 777769
• Molecular Formular: C22H21FN4O2S2
• Molecular Mass: 456.5561432
• Monoisotopic Mass: 456.10899615
• SMILES: S(=O)(=O)(c1scc(c1)C)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21FN4O2S2/c1-14-10-20(30-13-14)31(28,29)25-12-19-26-21-15(2)6-5-8-17(21)22(27-19)24-11-16-7-3-4-9-18(16)23/h3-10,13,25H,11-12H2,1-2H3,(H,24,26,27)
• InChIKey: XQPZHSQDUCQFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.795588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.316395
• LogD (pH = 7.4): 5.311528
• Log P: 5.327287
• Molar Refractivity: 121.6628 cm^3
• Polarizability: 47.19326 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.93
• LOG S: -6.95
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6