3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 652019
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(c2c(CNC(=O)CCc3n[nH]c(=O)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1ccc(=O)[nH]n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O2/c28-20(9-7-19-8-10-21(29)26-25-19)24-14-17-6-3-12-23-22(17)27-13-11-16-4-1-2-5-18(16)15-27/h1-6,8,10,12H,7,9,11,13-15H2,(H,24,28)(H,26,29)
• InChIKey: BJSFXQBYYCFJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2561481
• LogD (pH = 7.4): 1.8963181
• Log P: 1.9183623
• Molar Refractivity: 113.1696 cm^3
• Polarizability: 41.783688 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -5.19
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6