2-(pyridin-4-yl)-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 120734
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1(nc2c([nH]1)cc(N)cc2)c1ccncc1
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)c1ccncc1
• InChI: InChI=1S/C12H10N4/c13-9-1-2-10-11(7-9)16-12(15-10)8-3-5-14-6-4-8/h1-7H,13H2,(H,15,16)
• InChIKey: JMXFPJFOKBVPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(pyridin-4-yl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-(pyridin-4-yl)-1H-benzo[d]imidazol-6-amine

Database IDs

• PubChem SID: 162215087
• PubChem CID: 610783

CALCULATED PROPERTIES

• Acid pKa: 12.09445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7502151
• LogD (pH = 7.4): 1.2260371
• Log P: 1.2376759
• Molar Refractivity: 72.6136 cm^3
• Polarizability: 25.205378 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-10025

Tautomers