N-({3-methyl-7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 378827
• Molecular Formular: C25H25N3O2S2
• Molecular Mass: 463.6149
• Monoisotopic Mass: 463.13881906
• SMILES: N1(C(=O)/C=C/c2sccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C25H25N3O2S2/c1-17-22(15-27-25(30)21-7-3-4-8-23(21)31-2)20-11-12-28(16-18(20)14-26-17)24(29)10-9-19-6-5-13-32-19/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,30)/b10-9+
• InChIKey: GRPILLFLPUZEJC-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-({3-methyl-7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• Synonyms: N-({3-methyl-7-[(2E)-3-(2-thienyl)-2-propenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.623647
• LogD (pH = 7.4): 3.7917702
• Log P: 3.7944431
• Molar Refractivity: 133.2688 cm^3
• Polarizability: 49.94823 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -7.18
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5