N-{[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase ID: 438961
• Molecular Formular: C28H28N4O2S
• Molecular Mass: 484.61252
• Monoisotopic Mass: 484.19329716
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(n1C)cccc2)CSc1ccccc1
• InChI: InChI=1S/C28H28N4O2S/c1-19-24(16-30-27(33)18-35-22-9-4-3-5-10-22)23-12-13-32(17-21(23)15-29-19)28(34)26-14-20-8-6-7-11-25(20)31(26)2/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,30,33)
• InChIKey: VNJVWIXIPRZBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-{[3-methyl-7-(1-methylindole-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• Synonyms: N-({3-methyl-7-[(1-methyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.018755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9569986
• LogD (pH = 7.4): 3.1251366
• Log P: 3.12781
• Molar Refractivity: 141.4699 cm^3
• Polarizability: 54.7648 Å^3
• Polar Surface Area: 67.23 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: 3.66
• LOG S: -6.89
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6