N-[2-(pyridin-2-ylsulfanyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 695318
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCSc1ncccc1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCSc1ccccn1
• InChI: InChI=1S/C19H23N3OS/c1-15(22-12-9-16-6-2-3-7-17(16)14-22)19(23)21-11-13-24-18-8-4-5-10-20-18/h2-8,10,15H,9,11-14H2,1H3,(H,21,23)
• InChIKey: DMYYZWUCUOZOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-2-ylsulfanyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(2-pyridinylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4894743
• LogD (pH = 7.4): 2.8301477
• Log P: 2.9650497
• Molar Refractivity: 100.4154 cm^3
• Polarizability: 38.748993 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.64
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6