N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide

• ChemBase ID: 357631
• Molecular Formular: C20H22N4O3S4
• Molecular Mass: 494.67368
• Monoisotopic Mass: 494.05747458
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)CSc3nc(cs3)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)CSc1scc(n1)C
• InChI: InChI=1S/C20H22N4O3S4/c1-13-11-29-20(23-13)30-12-18(25)24-6-5-16-15(10-24)8-21-14(2)17(16)9-22-31(26,27)19-4-3-7-28-19/h3-4,7-8,11,22H,5-6,9-10,12H2,1-2H3
• InChIKey: PQBCWJCFLBRMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide
• Synonyms: N-[(3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7849865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8920872
• LogD (pH = 7.4): 2.043461
• Log P: 2.0616121
• Molar Refractivity: 124.2276 cm^3
• Polarizability: 48.572166 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -5.19
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6