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

• ChemBase ID: 380389
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1c(N2CC(OCC2)CCNc2ncnc(c2)OC)cnn(c1=O)C
• Canonical SMILES: COc1ncnc(c1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O3/c1-21-16(23)7-12(9-20-21)22-5-6-25-13(10-22)3-4-17-14-8-15(24-2)19-11-18-14/h7-9,11,13H,3-6,10H2,1-2H3,(H,17,18,19)
• InChIKey: LNFZFWBDXZOYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.784918
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.2088744
• LogD (pH = 7.4): -0.11554766
• Log P: -0.11421479
• Molar Refractivity: 96.1992 cm^3
• Polarizability: 34.597206 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -2.86
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6