N-({7-[(5-acetamidothiophen-2-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase ID: 489975
• Molecular Formular: C25H28N4O2S2
• Molecular Mass: 480.64542
• Monoisotopic Mass: 480.16536816
• SMILES: c1(sc(cc1)CN1Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1)NC(=O)C
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C25H28N4O2S2/c1-17-23(13-27-24(31)16-32-20-6-4-3-5-7-20)22-10-11-29(14-19(22)12-26-17)15-21-8-9-25(33-21)28-18(2)30/h3-9,12H,10-11,13-16H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: LGXVPLYJLMWSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(5-acetamidothiophen-2-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-({7-[(5-acetamidothiophen-2-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• Synonyms: N-[(7-{[5-(acetylamino)-2-thienyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.17566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2297293
• LogD (pH = 7.4): 2.668953
• Log P: 2.845363
• Molar Refractivity: 136.1929 cm^3
• Polarizability: 51.778652 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -4.81
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8