(2E)-N-{[7-(5-acetylthiophene-3-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase ID: 565915
• Molecular Formular: C26H25N3O3S
• Molecular Mass: 459.56
• Monoisotopic Mass: 459.16166268
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4ccccc4)c(nc3)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C26H25N3O3S/c1-17-23(14-28-25(31)9-8-19-6-4-3-5-7-19)22-10-11-29(15-21(22)13-27-17)26(32)20-12-24(18(2)30)33-16-20/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,28,31)/b9-8+
• InChIKey: UWSGFIKCCQEVLP-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[7-(5-acetylthiophene-3-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-{[7-(5-acetylthiophene-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• Synonyms: (2E)-N-({7-[(5-acetyl-3-thienyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5530775
• LogD (pH = 7.4): 2.7212007
• Log P: 2.7238736
• Molar Refractivity: 130.9127 cm^3
• Polarizability: 48.827225 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -6.57
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6