2-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 321713
• Molecular Formular: C22H25N5O5S
• Molecular Mass: 471.5294
• Monoisotopic Mass: 471.15763993
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(c(CNS(=O)(=O)N(C)C)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H25N5O5S/c1-14-19(11-24-33(31,32)25(2)3)16-8-9-26(12-15(16)10-23-14)20(28)13-27-21(29)17-6-4-5-7-18(17)22(27)30/h4-7,10,24H,8-9,11-13H2,1-3H3
• InChIKey: NBGJIVKHZNFVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-oxoethyl]isoindole-1,3-dione
• Synonyms: N'-({7-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870162
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0247322
• LogD (pH = 7.4): -0.85827386
• Log P: -0.8554971
• Molar Refractivity: 122.3548 cm^3
• Polarizability: 46.7282 Å^3
• Polar Surface Area: 119.99 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: 1.27
• LOG S: -4.62
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 4