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

• ChemBase ID: 695166
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2c(C#N)cccn2)CC1)C
• Canonical SMILES: N#Cc1cccnc1NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6O/c1-22-16(24)9-15(12-21-22)23-7-4-13(5-8-23)11-20-17-14(10-18)3-2-6-19-17/h2-3,6,9,12-13H,4-5,7-8,11H2,1H3,(H,19,20)
• InChIKey: APBGQCSJURIPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.582205
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5770495
• LogD (pH = 7.4): 0.57845116
• Log P: 0.57846904
• Molar Refractivity: 94.9628 cm^3
• Polarizability: 34.048523 Å^3
• Polar Surface Area: 84.62 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: 0.97
• LOG S: -2.66
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4