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

• ChemBase ID: 684215
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)N1CCCC1
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H22N4O3S/c24-19(18-5-1-2-9-20-18)21-17-7-6-15-8-12-23(14-16(15)13-17)27(25,26)22-10-3-4-11-22/h1-2,5-7,9,13H,3-4,8,10-12,14H2,(H,21,24)
• InChIKey: JHORBJCZJSBAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3336172
• LogD (pH = 7.4): 1.3336198
• Log P: 1.3336221
• Molar Refractivity: 104.8962 cm^3
• Polarizability: 40.325985 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: 1.77
• LOG S: -5.2
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2