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

• ChemBase ID: 340511
• Molecular Formular: C27H29N3O2S
• Molecular Mass: 459.60306
• Monoisotopic Mass: 459.19804818
• SMILES: N1(C(=O)c2c(c(ccc2)C)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C27H29N3O2S/c1-17-8-7-10-21(18(17)2)27(32)30-13-12-22-20(16-30)14-28-19(3)24(22)15-29-26(31)23-9-5-6-11-25(23)33-4/h5-11,14H,12-13,15-16H2,1-4H3,(H,29,31)
• InChIKey: WPVVWCDUMHQSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,3-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[7-(2,3-dimethylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-{[7-(2,3-dimethylbenzoyl)-3-methyl-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): 4.232352
• LogD (pH = 7.4): 4.400474
• Log P: 4.403147
• Molar Refractivity: 136.7156 cm^3
• Polarizability: 51.09383 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -7.34
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4