N-{2-[2-(phenylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase ID: 335718
• Molecular Formular: C23H21N3O2S
• Molecular Mass: 403.49674
• Monoisotopic Mass: 403.13544793
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)CSc1ccccc1
• InChI: InChI=1S/C23H21N3O2S/c27-22(16-29-21-4-2-1-3-5-21)26-13-10-17-6-7-20(14-19(17)15-26)25-23(28)18-8-11-24-12-9-18/h1-9,11-12,14H,10,13,15-16H2,(H,25,28)
• InChIKey: NXPXFUCJXXOUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(phenylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[2-(phenylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• Synonyms: N-{2-[2-(phenylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0468585
• LogD (pH = 7.4): 3.0470922
• Log P: 3.0470958
• Molar Refractivity: 117.9635 cm^3
• Polarizability: 44.36049 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -5.11
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5