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

• ChemBase ID: 785070
• Molecular Formular: C19H14N6
• Molecular Mass: 326.35466
• Monoisotopic Mass: 326.12799448
• SMILES: n1(c2c(CNc3c(C#N)cccn3)cccn2)cnc2c1cccc2
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H14N6/c20-11-14-5-3-9-21-18(14)23-12-15-6-4-10-22-19(15)25-13-24-16-7-1-2-8-17(16)25/h1-10,13H,12H2,(H,21,23)
• InChIKey: OBCSBSPXDLKRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-({[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• Synonyms: 2-({[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}amino)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.873953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8021085
• LogD (pH = 7.4): 2.9458117
• Log P: 2.9480562
• Molar Refractivity: 106.8033 cm^3
• Polarizability: 36.875378 Å^3
• Polar Surface Area: 79.42 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: 2.64
• LOG S: -4.1
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4