N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 749047
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)N(C)C
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N4O3S/c1-20(2)25(23,24)21-10-8-13-6-7-15(11-14(13)12-21)19-17(22)16-5-3-4-9-18-16/h3-7,9,11H,8,10,12H2,1-2H3,(H,19,22)
• InChIKey: ZTSHWQMZKPRZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92781925
• LogD (pH = 7.4): 0.9278224
• Log P: 0.9278247
• Molar Refractivity: 97.3552 cm^3
• Polarizability: 37.37424 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -4.61
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2