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

• ChemBase ID: 784973
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2)N1CCCC1
• Canonical SMILES: O=C(c1ccncc1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H22N4O3S/c24-19(16-5-8-20-9-6-16)21-18-4-3-15-7-12-23(14-17(15)13-18)27(25,26)22-10-1-2-11-22/h3-6,8-9,13H,1-2,7,10-12,14H2,(H,21,24)
• InChIKey: WFWHWXOFKUHXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9475337
• LogD (pH = 7.4): 0.94776815
• Log P: 0.9477718
• Molar Refractivity: 105.2682 cm^3
• Polarizability: 40.320747 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: 1.42
• LOG S: -4.91
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2