N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 357359
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1scnc1)C)CC
• InChI: InChI=1S/C20H26N4O2S/c1-4-14(5-2)20(26)24-7-6-16-15(11-24)8-22-13(3)17(16)9-23-19(25)18-10-21-12-27-18/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,23,25)
• InChIKey: IVRXFPITKQEEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(2-ethylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6469809
• LogD (pH = 7.4): 1.8151281
• Log P: 1.8178043
• Molar Refractivity: 106.5997 cm^3
• Polarizability: 40.32796 Å^3
• Polar Surface Area: 75.19 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: 1.28
• LOG S: -4.52
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4