5-(2-{2-[(3-chloropyridin-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 697291
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c1c(N2CC(OCC2)CCNc2ncccc2Cl)cnn(c1=O)C
• Canonical SMILES: Clc1cccnc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20ClN5O2/c1-21-15(23)9-12(10-20-21)22-7-8-24-13(11-22)4-6-19-16-14(17)3-2-5-18-16/h2-3,5,9-10,13H,4,6-8,11H2,1H3,(H,18,19)
• InChIKey: KXEOSIGHZLYJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[(3-chloropyridin-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(2-{2-[(3-chloropyridin-2-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(2-{2-[(3-chloro-2-pyridinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.33851
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6624929
• LogD (pH = 7.4): 0.7575138
• Log P: 0.75888157
• Molar Refractivity: 95.4061 cm^3
• Polarizability: 34.843708 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.15
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5