2-{[2-methyl-2-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile

• ChemBase ID: 548222
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(c(C#N)cccn1)NCC(N1CCOCC1)(C)C
• Canonical SMILES: N#Cc1cccnc1NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C14H20N4O/c1-14(2,18-6-8-19-9-7-18)11-17-13-12(10-15)4-3-5-16-13/h3-5H,6-9,11H2,1-2H3,(H,16,17)
• InChIKey: HGAKCWFLXUHTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-methyl-2-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[2-methyl-2-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
• Synonyms: 2-{[2-methyl-2-(4-morpholinyl)propyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.589014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.026050365
• LogD (pH = 7.4): 1.1095207
• Log P: 1.176201
• Molar Refractivity: 76.2806 cm^3
• Polarizability: 28.624905 Å^3
• Polar Surface Area: 61.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -1.87
• Polar Surface Area: 61.18 Å^2
• Rotatable Bonds: 4