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

• ChemBase ID: 553346
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)C(C)C
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C18H21N3O3S/c1-13(2)25(23,24)21-10-8-14-6-7-16(11-15(14)12-21)20-18(22)17-5-3-4-9-19-17/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,20,22)
• InChIKey: SUGQJOFUUOZFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0142841
• LogD (pH = 7.4): 2.014286
• Log P: 2.0142884
• Molar Refractivity: 98.2021 cm^3
• Polarizability: 37.681793 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -4.32
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2