1-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 864073
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: C1(=O)NC(C(=O)NCCSc2ncccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c21-16-13-6-2-1-5-12(13)11-14(20-16)17(22)19-9-10-23-15-7-3-4-8-18-15/h1-8,14H,9-11H2,(H,19,22)(H,20,21)
• InChIKey: KCMJWRHRWYJZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 1-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: 1-oxo-N-[2-(pyridin-2-ylthio)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7375902
• LogD (pH = 7.4): 1.7411163
• Log P: 1.7411615
• Molar Refractivity: 91.0992 cm^3
• Polarizability: 34.605938 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.22
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5