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

• ChemBase ID: 326896
• Molecular Formular: C28H27N5O2S
• Molecular Mass: 497.61128
• Monoisotopic Mass: 497.18854613
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C28H27N5O2S/c1-19-24(17-30-27(34)23-9-4-6-11-26(23)36-2)21-12-15-32(18-20(21)16-29-19)28(35)22-8-3-5-10-25(22)33-14-7-13-31-33/h3-11,13-14,16H,12,15,17-18H2,1-2H3,(H,30,34)
• InChIKey: PPZWYHVPLNEXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2912714
• LogD (pH = 7.4): 3.459449
• Log P: 3.4621227
• Molar Refractivity: 144.9949 cm^3
• Polarizability: 54.646088 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -6.92
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5