N-[2-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 413628
• Molecular Formular: C25H22N4O
• Molecular Mass: 394.46838
• Monoisotopic Mass: 394.17936134
• SMILES: C(=O)(Nc1cc2CN(Cc3cc4c(nccc4)cc3)CCc2cc1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H22N4O/c30-25(24-5-1-2-11-27-24)28-22-8-7-19-10-13-29(17-21(19)15-22)16-18-6-9-23-20(14-18)4-3-12-26-23/h1-9,11-12,14-15H,10,13,16-17H2,(H,28,30)
• InChIKey: OBLLZMXGDVHQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(quinolin-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• Synonyms: N-[2-(6-quinolinylmethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.81272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6676751
• LogD (pH = 7.4): 3.4367838
• Log P: 4.0967216
• Molar Refractivity: 119.4488 cm^3
• Polarizability: 46.391968 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -5.29
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4