3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

• ChemBase ID: 4935
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: Nc1ncccc1NCc1cccc(c1)c1cccnc1
• Canonical SMILES: Nc1ncccc1NCc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
• InChIKey: NQSBHBFOOVYRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• IUPAC Traditional name: 3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• Synonyms: N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

Database IDs

• PubChem SID: 99443755; 160968367
• PubChem CID: 11701820

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8289166
• LogD (pH = 7.4): 1.9715298
• Log P: 2.1479092
• Molar Refractivity: 86.7007 cm^3
• Polarizability: 33.26209 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -3.99
• Solubility (Water): 2.80e-02 g/l

DETAILS

DrugBank - DB07284

Drug information: experimental