2-(pyridin-3-yl)-4-[2-(pyridin-3-yl)pyridin-3-yl]pyridine

• ChemBase ID: 128561
• Molecular Formular: C20H14N4
• Molecular Mass: 310.35196
• Monoisotopic Mass: 310.12184647
• SMILES: c1cncc(c1)c1cc(ccn1)c1c(nccc1)c1cccnc1
• Canonical SMILES: c1ccc(cn1)c1nccc(c1)c1cccnc1c1cccnc1
• InChI: InChI=1S/C20H14N4/c1-4-16(13-21-8-1)19-12-15(7-11-23-19)18-6-3-10-24-20(18)17-5-2-9-22-14-17/h1-14H
• InChIKey: SWWRILUGNLIYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-4-[2-(pyridin-3-yl)pyridin-3-yl]pyridine
• IUPAC Systematic name: 2-(Pyridin-3-yl)-4-[2-(pyridin-3-yl)pyridin-3-yl]pyridine
• IUPAC Traditional name: nemertelline
• Synonyms: Nemertelline

Database IDs

• CAS Number: 59697-14-2
• PubChem SID: 162222868
• PubChem CID: 3042423
• Chemspider ID: 2305572
• KEGG ID: C17016
• MeSH Name: Nemertelline
• Wikipedia Title: Nemertelline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7587233
• LogD (pH = 7.4): 2.8151875
• Log P: 2.8159328
• Molar Refractivity: 92.095 cm^3
• Polarizability: 39.862152 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true