3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

• ChemBase ID: 4954
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: COc1cncc(c1)c1cccc(CNc2cccnc2N)c1
• Canonical SMILES: COc1cncc(c1)c1cccc(c1)CNc1cccnc1N
• InChI: InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
• InChIKey: PGAWZMRRCVSRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• IUPAC Traditional name: 3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• Synonyms: N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

Database IDs

• PubChem SID: 99443774; 160968386
• PubChem CID: 11500493

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7002739
• LogD (pH = 7.4): 1.8142741
• Log P: 1.9902378
• Molar Refractivity: 93.1639 cm^3
• Polarizability: 35.74417 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.67
• LOG S: -4.1
• Solubility (Water): 2.46e-02 g/l

DETAILS

DrugBank - DB07303

Drug information: experimental