5-(2-{2-[(6-aminopyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 344238
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1c(N2CC(OCC2)CCNc2ncnc(c2)N)cnn(c1=O)C
• Canonical SMILES: Nc1ncnc(c1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H21N7O2/c1-21-15(23)6-11(8-20-21)22-4-5-24-12(9-22)2-3-17-14-7-13(16)18-10-19-14/h6-8,10,12H,2-5,9H2,1H3,(H3,16,17,18,19)
• InChIKey: RYJLLJYBBJSZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[(6-aminopyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(2-{2-[(6-aminopyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(2-{2-[(6-amino-4-pyrimidinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.4121535
• LogD (pH = 7.4): -1.0667559
• Log P: -0.7854695
• Molar Refractivity: 94.4364 cm^3
• Polarizability: 33.2039 Å^3
• Polar Surface Area: 108.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.36
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 5