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

• ChemBase ID: 353327
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1c(N2CC(OCC2)CCNc2c(c(ncn2)C)C)cnn(c1=O)C
• Canonical SMILES: Cc1ncnc(c1C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-12-13(2)19-11-20-17(12)18-5-4-15-10-23(6-7-25-15)14-8-16(24)22(3)21-9-14/h8-9,11,15H,4-7,10H2,1-3H3,(H,18,19,20)
• InChIKey: OWJOUKQOMASGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4575548
• LogD (pH = 7.4): 0.07961336
• Log P: 0.0937905
• Molar Refractivity: 99.0552 cm^3
• Polarizability: 35.56597 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.8
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5