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

• ChemBase ID: 361651
• Molecular Formular: C25H27N5O2S2
• Molecular Mass: 493.64418
• Monoisotopic Mass: 493.16061713
• SMILES: c12=NCCn1c(CC(=O)N1Cc3c(c(CNC(=O)c4c(SC)cccc4)c(nc3)C)CC1)cs2
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C25H27N5O2S2/c1-16-21(13-28-24(32)20-5-3-4-6-22(20)33-2)19-7-9-29(14-17(19)12-27-16)23(31)11-18-15-34-25-26-8-10-30(18)25/h3-6,12,15H,7-11,13-14H2,1-2H3,(H,28,32)
• InChIKey: RWKRPUOWRSIFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[7-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-{[7-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8924609
• LogD (pH = 7.4): 1.6751852
• Log P: 1.6957011
• Molar Refractivity: 140.3845 cm^3
• Polarizability: 52.496803 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -6.59
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 5