N-{[7-(adamantane-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase ID: 353722
• Molecular Formular: C29H35N3O2S
• Molecular Mass: 489.6721
• Monoisotopic Mass: 489.24499838
• SMILES: C12(C(=O)N3Cc4c(c(CNC(=O)c5c(SC)cccc5)c(nc4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C29H35N3O2S/c1-18-25(16-31-27(33)24-5-3-4-6-26(24)35-2)23-7-8-32(17-22(23)15-30-18)28(34)29-12-19-9-20(13-29)11-21(10-19)14-29/h3-6,15,19-21H,7-14,16-17H2,1-2H3,(H,31,33)
• InChIKey: OJKJDVGIGOKNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(adamantane-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[7-(adamantane-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-{[7-(1-adamantylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9544172
• LogD (pH = 7.4): 4.122578
• Log P: 4.125252
• Molar Refractivity: 141.7073 cm^3
• Polarizability: 54.416515 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: 2.86
• LOG S: -6.53
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4