6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 775335
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(c2c(CNC(=O)C3=NNC(=O)CC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O2/c26-18-8-7-17(23-24-18)20(27)22-12-15-6-3-10-21-19(15)25-11-9-14-4-1-2-5-16(14)13-25/h1-6,10H,7-9,11-13H2,(H,22,27)(H,24,26)
• InChIKey: YUQIOPMVWCLESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2655333
• LogD (pH = 7.4): 1.9059325
• Log P: 1.9276917
• Molar Refractivity: 103.0012 cm^3
• Polarizability: 38.34928 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -5.49
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 4