6-(methylsulfanyl)-N-(2,4,6-trimethylpyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 427204
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: C(=O)(N1Cc2c(cc(SC)cc2)CC1)Nc1c(nc(cc1C)C)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)Nc1c(C)cc(nc1C)C
• InChI: InChI=1S/C19H23N3OS/c1-12-9-13(2)20-14(3)18(12)21-19(23)22-8-7-15-10-17(24-4)6-5-16(15)11-22/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,23)
• InChIKey: MLQBJYKZCQGCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-N-(2,4,6-trimethylpyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6-(methylsulfanyl)-N-(2,4,6-trimethylpyridin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 6-(methylthio)-N-(2,4,6-trimethylpyridin-3-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6779585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1228373
• LogD (pH = 7.4): 3.1972961
• Log P: 3.2758307
• Molar Refractivity: 102.1395 cm^3
• Polarizability: 38.166172 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.7
• LOG S: -4.85
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2