N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]propane-1-sulfonamide

• ChemBase ID: 538064
• Molecular Formular: C19H20ClFN4O2S
• Molecular Mass: 422.9041032
• Monoisotopic Mass: 422.0979528
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cc(cc2)Cl)NCc1ccc(F)cc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1nc(NCc2ccc(cc2)F)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C19H20ClFN4O2S/c1-2-9-28(26,27)23-12-18-24-17-10-14(20)5-8-16(17)19(25-18)22-11-13-3-6-15(21)7-4-13/h3-8,10,23H,2,9,11-12H2,1H3,(H,22,24,25)
• InChIKey: RXERWUIYAIASAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]propane-1-sulfonamide
• IUPAC Traditional name: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]propane-1-sulfonamide
• Synonyms: N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1144876
• LogD (pH = 7.4): 4.1141634
• Log P: 4.1162963
• Molar Refractivity: 109.3669 cm^3
• Polarizability: 42.84578 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.95
• LOG S: -6.28
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5