2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 533615
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c12n(cc(n1)Cn1c(=O)cc(N3Cc4c(CC3)cccc4)cn1)cccc2C
• Canonical SMILES: Cc1cccn2c1nc(c2)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H21N5O/c1-16-5-4-9-26-14-19(24-22(16)26)15-27-21(28)11-20(12-23-27)25-10-8-17-6-2-3-7-18(17)13-25/h2-7,9,11-12,14H,8,10,13,15H2,1H3
• InChIKey: IZEWGKAOWAYIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyridazin-3-one
• Synonyms: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1790134
• LogD (pH = 7.4): 2.2910645
• Log P: 2.472358
• Molar Refractivity: 111.484 cm^3
• Polarizability: 40.66397 Å^3
• Polar Surface Area: 53.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -4.78
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 3