2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase ID: 320648
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(N2CCCCCCC2)c(CNc2c(C#N)cccn2)cccn1
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H23N5/c20-14-16-8-6-10-21-18(16)23-15-17-9-7-11-22-19(17)24-12-4-2-1-3-5-13-24/h6-11H,1-5,12-13,15H2,(H,21,23)
• InChIKey: JPGPGHGYAVVVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• Synonyms: 2-{[(2-azocan-1-ylpyridin-3-yl)methyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.891626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.928259
• LogD (pH = 7.4): 3.6032674
• Log P: 3.6277108
• Molar Refractivity: 98.6718 cm^3
• Polarizability: 36.240368 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -4.96
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4