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

• ChemBase ID: 321449
• Molecular Formular: C19H22N4O4S
• Molecular Mass: 402.46738
• Monoisotopic Mass: 402.1361762
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4S/c24-19(18-3-1-2-7-20-18)21-17-5-4-15-6-8-23(14-16(15)13-17)28(25,26)22-9-11-27-12-10-22/h1-5,7,13H,6,8-12,14H2,(H,21,24)
• InChIKey: MYEJFGGRDULWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7093201
• LogD (pH = 7.4): 0.709322
• Log P: 0.70932424
• Molar Refractivity: 106.4297 cm^3
• Polarizability: 41.043255 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.61
• LOG S: -4.42
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 2