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

• ChemBase ID: 555091
• Molecular Formular: C21H26N4O5S
• Molecular Mass: 446.51994
• Monoisotopic Mass: 446.16239095
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3cc4c(OCO4)cc3)CC2)cnc1C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O5S/c1-14-18(11-23-31(27,28)24(2)3)17-6-7-25(12-16(17)10-22-14)21(26)9-15-4-5-19-20(8-15)30-13-29-19/h4-5,8,10,23H,6-7,9,11-13H2,1-3H3
• InChIKey: XKVIYQIWJDXYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870188
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.18558837
• LogD (pH = 7.4): -0.01912873
• Log P: -0.016351962
• Molar Refractivity: 115.1912 cm^3
• Polarizability: 45.34854 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.79
• LOG S: -4.06
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 4