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

• ChemBase ID: 571751
• Molecular Formular: C23H23FN4O2S2
• Molecular Mass: 470.5827232
• Monoisotopic Mass: 470.12464622
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)CSc1scc(n1)C
• InChI: InChI=1S/C23H23FN4O2S2/c1-14-12-31-23(27-14)32-13-21(29)28-8-7-17-16(11-28)9-25-15(2)19(17)10-26-22(30)18-5-3-4-6-20(18)24/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,26,30)
• InChIKey: VQLXFGBCXQNXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]benzamide
• Synonyms: 2-fluoro-N-[(3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3316271
• LogD (pH = 7.4): 2.4998112
• Log P: 2.5024855
• Molar Refractivity: 125.0988 cm^3
• Polarizability: 47.06516 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: 2.27
• LOG S: -6.5
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6