2-[5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine

• ChemBase ID: 4016
• Molecular Formular: C17H15N5
• Molecular Mass: 289.3345
• Monoisotopic Mass: 289.13274551
• SMILES: Cc1cccc(n1)C1=C(CNN1)c1ccc2ncccc2n1
• Canonical SMILES: Cc1cccc(n1)C1=C(CNN1)c1ccc2c(n1)cccn2
• InChI: InChI=1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3
• InChIKey: YRBHUKMLAGQYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine
• IUPAC Traditional name: @naphthyridine inhibitor
• Synonyms: Naphthyridine Inhibitor

Database IDs

• PubChem SID: 46505221; 160967451
• PubChem CID: 5287512

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4725124
• LogD (pH = 7.4): 1.5093225
• Log P: 1.5098112
• Molar Refractivity: 105.2454 cm^3
• Polarizability: 33.809708 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.03
• LOG S: -3.89
• Solubility (Water): 3.74e-02 g/l

DETAILS

DrugBank - DB04434

Drug information: experimental