N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 383619
• Molecular Formular: C28H31N3O2S
• Molecular Mass: 473.62964
• Monoisotopic Mass: 473.21369825
• SMILES: c1(c2c(CN(CC2)Cc2ccc(C#CC(O)(C)C)cc2)cnc1C)CNC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H31N3O2S/c1-20-26(17-30-27(32)15-24-5-4-14-34-24)25-11-13-31(19-23(25)16-29-20)18-22-8-6-21(7-9-22)10-12-28(2,3)33/h4-9,14,16,33H,11,13,15,17-19H2,1-3H3,(H,30,32)
• InChIKey: XUDOHKBQQGFEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-({7-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.438875
• LogD (pH = 7.4): 3.2040336
• Log P: 3.688184
• Molar Refractivity: 135.9913 cm^3
• Polarizability: 52.5587 Å^3
• Polar Surface Area: 65.46 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: 2.72
• LOG S: -6.5
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8