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

• ChemBase ID: 361975
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2c(c(cc(n2)C)C)C#N)CC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C19H24N6O/c1-13-8-14(2)23-19(17(13)10-20)21-11-15-4-6-25(7-5-15)16-9-18(26)24(3)22-12-16/h8-9,12,15H,4-7,11H2,1-3H3,(H,21,23)
• InChIKey: NPVZUPXMGNBKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.5955 cm^3
• Polarizability: 37.572086 Å^3
• Polar Surface Area: 84.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.931488
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1544365
• LogD (pH = 7.4): 1.222321
• Log P: 1.2232606

供应商提供(Chembridge)

• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.65