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

• ChemBase ID: 452956
• Molecular Formular: C24H28ClN5OS
• Molecular Mass: 470.03002
• Monoisotopic Mass: 469.17030922
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C24H28ClN5OS/c1-15-20(12-27-24(31)19-7-5-6-8-22(19)32-4)18-9-10-30(13-17(18)11-26-15)14-21-16(2)28-29(3)23(21)25/h5-8,11H,9-10,12-14H2,1-4H3,(H,27,31)
• InChIKey: CLMMUQYPOMODOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8988111
• LogD (pH = 7.4): 2.5724216
• Log P: 2.897994
• Molar Refractivity: 144.6049 cm^3
• Polarizability: 50.25719 Å^3
• Polar Surface Area: 63.05 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: 2.85
• LOG S: -6.09
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5