2-(2-chloro-4-fluorophenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)ethan-1-one

• ChemBase ID: 412391
• Molecular Formular: C20H24ClFN4O3S
• Molecular Mass: 454.9459632
• Monoisotopic Mass: 454.12416755
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c(cc(cc3)F)Cl)CC2)cnc1C)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H24ClFN4O3S/c1-13-18(11-24-30(28,29)25(2)3)17-6-7-26(12-15(17)10-23-13)20(27)8-14-4-5-16(22)9-19(14)21/h4-5,9-10,24H,6-8,11-12H2,1-3H3
• InChIKey: PTUYLUDQSUJQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)ethanone
• Synonyms: N'-({7-[(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-N,N-dimethylsulfamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.08
• LOG S: -5.53
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 114.4455 cm^3
• Polarizability: 44.461456 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.870188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9379248
• LogD (pH = 7.4): 1.1043844
• Log P: 1.1071612