2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile

• ChemBase ID: 699480
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1c(N2CC(OCC2)CCNc2c(C#N)cccn2)cnn(c1=O)C
• Canonical SMILES: N#Cc1cccnc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6O2/c1-22-16(24)9-14(11-21-22)23-7-8-25-15(12-23)4-6-20-17-13(10-18)3-2-5-19-17/h2-3,5,9,11,15H,4,6-8,12H2,1H3,(H,19,20)
• InChIKey: UFHYANXMCQPEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• Synonyms: 2-({2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}amino)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.617872
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.009507938
• LogD (pH = 7.4): 0.010915089
• Log P: 0.010933062
• Molar Refractivity: 96.3229 cm^3
• Polarizability: 34.766006 Å^3
• Polar Surface Area: 93.85 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: 1.0
• LOG S: -2.8
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 5