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

• ChemBase ID: 676473
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H21N3O3S/c1-2-11-25(23,24)21-10-8-14-6-7-16(12-15(14)13-21)20-18(22)17-5-3-4-9-19-17/h3-7,9,12H,2,8,10-11,13H2,1H3,(H,20,22)
• InChIKey: NKVDGDNRQBOBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(propane-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• Synonyms: N-[2-(propylsulfonyl)-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): 1.9680424
• LogD (pH = 7.4): 1.9680443
• Log P: 1.9680465
• Molar Refractivity: 98.1835 cm^3
• Polarizability: 37.681793 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -4.43
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2