N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-(quinolin-5-ylmethyl)propanamide

• ChemBase ID: 788915
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H18N4O2/c1-22(18(24)10-8-14-7-9-17(23)21-20-14)12-13-4-2-6-16-15(13)5-3-11-19-16/h2-7,9,11H,8,10,12H2,1H3,(H,21,23)
• InChIKey: XRGZTJXWJRWGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-(quinolin-5-ylmethyl)propanamide
• IUPAC Traditional name: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-(quinolin-5-ylmethyl)propanamide
• Synonyms: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-(5-quinolinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.049966
• Log P: 1.0505024
• Molar Refractivity: 91.4802 cm^3
• Polarizability: 35.685913 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.502823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0324132

供应商提供(Chembridge)

• Log P: 0.22
• LOG S: -3.05
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1