5-chloro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 818206
• Molecular Formular: C22H22ClFN6O2S
• Molecular Mass: 488.9654832
• Monoisotopic Mass: 488.11975087
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)c(ccc3)C)NCc2c(F)cccc2)c(n(nc1C)C)Cl
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)c2c(C)nn(c2Cl)C)nc2c1cccc2C
• InChI: InChI=1S/C22H22ClFN6O2S/c1-13-7-6-9-16-19(13)27-18(28-22(16)25-11-15-8-4-5-10-17(15)24)12-26-33(31,32)20-14(2)29-30(3)21(20)23/h4-10,26H,11-12H2,1-3H3,(H,25,27,28)
• InChIKey: VDMNXHSYCXUMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
• Synonyms: 5-chloro-N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.004238
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8261793
• LogD (pH = 7.4): 3.7507312
• Log P: 3.8381443
• Molar Refractivity: 138.6567 cm^3
• Polarizability: 49.06601 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.11
• LOG S: -6.92
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6