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

• ChemBase ID: 541260
• Molecular Formular: C19H23N3O3S2
• Molecular Mass: 405.53422
• Monoisotopic Mass: 405.11808361
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)/C(=C/C)/C)CC2)cnc1C
• Canonical SMILES: C/C=C(/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)\C
• InChI: InChI=1S/C19H23N3O3S2/c1-4-13(2)19(23)22-7-5-17-15(11-22)9-20-14(3)18(17)10-21-27(24,25)16-6-8-26-12-16/h4,6,8-9,12,21H,5,7,10-11H2,1-3H3/b13-4+
• InChIKey: LPTZUZJFGRJQHW-YIXHJXPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7989249
• LogD (pH = 7.4): 1.962821
• Log P: 1.9682236
• Molar Refractivity: 108.0674 cm^3
• Polarizability: 41.574318 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -4.67
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4