N-(4-fluorophenyl)-7-(pyridine-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 582375
• Molecular Formular: C22H19FN4O2
• Molecular Mass: 390.4102632
• Monoisotopic Mass: 390.14920409
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H19FN4O2/c23-17-5-8-18(9-6-17)26-22(29)27-12-10-15-4-7-19(13-16(15)14-27)25-21(28)20-3-1-2-11-24-20/h1-9,11,13H,10,12,14H2,(H,25,28)(H,26,29)
• InChIKey: MKMXWNROKJHBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-7-(pyridine-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-7-(pyridine-2-amido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-(4-fluorophenyl)-7-[(2-pyridinylcarbonyl)amino]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.633931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.491885
• LogD (pH = 7.4): 3.4918866
• Log P: 3.491889
• Molar Refractivity: 110.5343 cm^3
• Polarizability: 40.27108 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -5.93
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3