N-[2-(quinoxaline-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 599408
• Molecular Formular: C24H19N5O2
• Molecular Mass: 409.43996
• Monoisotopic Mass: 409.15387487
• SMILES: C(=O)(c1c2nccnc2ccc1)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H19N5O2/c30-23(21-5-1-2-10-25-21)28-18-8-7-16-9-13-29(15-17(16)14-18)24(31)19-4-3-6-20-22(19)27-12-11-26-20/h1-8,10-12,14H,9,13,15H2,(H,28,30)
• InChIKey: DMVCBEZTBSTXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(quinoxaline-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(quinoxaline-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• Synonyms: N-[2-(5-quinoxalinylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6214874
• LogD (pH = 7.4): 2.6214929
• Log P: 2.621495
• Molar Refractivity: 117.249 cm^3
• Polarizability: 44.995037 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -5.55
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 3