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

• ChemBase ID: 862895
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1c(N2CC(OCC2)CCNc2c(C#N)ccc(n2)C)cnn(c1=O)C
• Canonical SMILES: N#Cc1ccc(nc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-13-3-4-14(10-19)18(22-13)20-6-5-16-12-24(7-8-26-16)15-9-17(25)23(2)21-11-15/h3-4,9,11,16H,5-8,12H2,1-2H3,(H,20,22)
• InChIKey: ATKBVPMWDLTIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.814426
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.13478851
• LogD (pH = 7.4): 0.1422078
• Log P: 0.14230323
• Molar Refractivity: 100.9144 cm^3
• Polarizability: 36.52565 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: 1.46
• LOG S: -3.3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 5