N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 556126
• Molecular Formular: C27H31N5O2S
• Molecular Mass: 489.63234
• Monoisotopic Mass: 489.21984626
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CSc1ncccn1)C)C
• InChI: InChI=1S/C27H31N5O2S/c1-18(2)13-20-5-7-21(8-6-20)26(34)32-12-9-23-22(16-32)14-30-19(3)24(23)15-31-25(33)17-35-27-28-10-4-11-29-27/h4-8,10-11,14,18H,9,12-13,15-17H2,1-3H3,(H,31,33)
• InChIKey: HMHQREXSOUDERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-{[7-(4-isobutylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1593468
• LogD (pH = 7.4): 3.3275502
• Log P: 3.3302243
• Molar Refractivity: 141.0113 cm^3
• Polarizability: 53.31173 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -6.5
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7