2-chloro-N-[2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 855586
• Molecular Formular: C21H17ClN4O2
• Molecular Mass: 392.83828
• Monoisotopic Mass: 392.10400348
• SMILES: N1(C(=O)c2nccnc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)c1nccnc1
• InChI: InChI=1S/C21H17ClN4O2/c22-18-4-2-1-3-17(18)20(27)25-16-6-5-14-7-10-26(13-15(14)11-16)21(28)19-12-23-8-9-24-19/h1-6,8-9,11-12H,7,10,13H2,(H,25,27)
• InChIKey: AEUICKRFVKHCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(2-pyrazinylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6820345
• LogD (pH = 7.4): 2.6820343
• Log P: 2.6820347
• Molar Refractivity: 108.5045 cm^3
• Polarizability: 40.268692 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -5.21
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3