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

• ChemBase ID: 623237
• Molecular Formular: C23H21N3O2S
• Molecular Mass: 403.49674
• Monoisotopic Mass: 403.13544793
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H21N3O2S/c1-29-20-9-6-17(7-10-20)23(28)26-13-11-16-5-8-19(14-18(16)15-26)25-22(27)21-4-2-3-12-24-21/h2-10,12,14H,11,13,15H2,1H3,(H,25,27)
• InChIKey: QALFLLBPZVVXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(methylsulfanyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{2-[4-(methylsulfanyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• Synonyms: N-{2-[4-(methylthio)benzoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9238756
• LogD (pH = 7.4): 3.9238775
• Log P: 3.9238796
• Molar Refractivity: 118.6155 cm^3
• Polarizability: 44.14374 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -6.07
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3