N-{[3-methyl-7-(2-methylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 346192
• Molecular Formular: C19H25N3O3S2
• Molecular Mass: 407.5501
• Monoisotopic Mass: 407.13373368
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)C(CC)C)CC2)cnc1C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)C
• InChI: InChI=1S/C19H25N3O3S2/c1-4-13(2)19(23)22-8-7-16-15(12-22)10-20-14(3)17(16)11-21-27(24,25)18-6-5-9-26-18/h5-6,9-10,13,21H,4,7-8,11-12H2,1-3H3
• InChIKey: KBFKTYRELHZITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(2-methylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[3-methyl-7-(2-methylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[3-methyl-7-(2-methylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7849865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1143463
• LogD (pH = 7.4): 2.2656813
• Log P: 2.2838318
• Molar Refractivity: 106.3514 cm^3
• Polarizability: 41.82847 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.69
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4