5-chloro-2-methoxy-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 506375
• Molecular Formular: C21H23ClN4O3S
• Molecular Mass: 446.95032
• Monoisotopic Mass: 446.1179393
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2)Cl
• InChI: InChI=1S/C21H23ClN4O3S/c1-14-6-5-7-16-20(14)24-19(25-21(16)26-10-3-4-11-26)13-23-30(27,28)18-12-15(22)8-9-17(18)29-2/h5-9,12,23H,3-4,10-11,13H2,1-2H3
• InChIKey: FHAPJGIRXRSRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-2-methoxy-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• Synonyms: 5-chloro-2-methoxy-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.907167
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5955944
• LogD (pH = 7.4): 4.5924034
• Log P: 4.604658
• Molar Refractivity: 118.5707 cm^3
• Polarizability: 46.684673 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.37
• LOG S: -5.45
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4