N-(pyridin-3-yl)-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 597011
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3ccncc3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)c1ccncc1
• InChI: InChI=1S/C20H18N4O3S/c25-20(16-5-9-21-10-6-16)24-11-7-15-3-4-19(12-17(15)14-24)28(26,27)23-18-2-1-8-22-13-18/h1-6,8-10,12-13,23H,7,11,14H2
• InChIKey: ISIOZQBDDGLPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(pyridin-3-yl)-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-isonicotinoyl-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.161464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0742006
• LogD (pH = 7.4): 0.72939515
• Log P: 1.0879203
• Molar Refractivity: 105.3704 cm^3
• Polarizability: 40.627113 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: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.83
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3