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

• ChemBase ID: 586309
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2)c1cnccc1
• Canonical SMILES: O=C(c1ccncc1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H18N4O3S/c25-20(16-5-9-21-10-6-16)23-18-4-3-15-7-11-24(14-17(15)12-18)28(26,27)19-2-1-8-22-13-19/h1-6,8-10,12-13H,7,11,14H2,(H,23,25)
• InChIKey: FPHGXMYYETUJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4472781
• LogD (pH = 7.4): 1.4475265
• Log P: 1.4475303
• Molar Refractivity: 107.1512 cm^3
• Polarizability: 40.815147 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -3.88
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3