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

• ChemBase ID: 478448
• Molecular Formular: C16H22FN7O2
• Molecular Mass: 363.3899832
• Monoisotopic Mass: 363.1819012
• SMILES: c1c(N2CC(OCC2)CCNc2nc(c(cn2)F)NC)cnn(c1=O)C
• Canonical SMILES: CNc1nc(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)ncc1F
• InChI: InChI=1S/C16H22FN7O2/c1-18-15-13(17)9-20-16(22-15)19-4-3-12-10-24(5-6-26-12)11-7-14(25)23(2)21-8-11/h7-9,12H,3-6,10H2,1-2H3,(H2,18,19,20,22)
• InChIKey: JOQUIKOXDWEIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.297937
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.4838667
• LogD (pH = 7.4): -0.26056534
• Log P: -0.25673497
• Molar Refractivity: 99.7787 cm^3
• Polarizability: 34.79158 Å^3
• Polar Surface Area: 94.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.77
• Polar Surface Area: 97.2 Å^2