2-{4-[4-(4-chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 128042
• Molecular Formular: C15H21ClN6
• Molecular Mass: 320.82044
• Monoisotopic Mass: 320.15162238
• SMILES: Clc1cn(nc1)CCCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
• InChIKey: AHCPKWJUALHOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(4-chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: lesopitron
• Synonyms: Lesopitron

Database IDs

• CAS Number: 132449-46-8
• PubChem SID: 162222358
• PubChem CID: 60813
• Chemspider ID: 54801
• Unique Ingredient Identifier: H1CGM4755H
• Wikipedia Title: Lesopitron

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13706812
• LogD (pH = 7.4): 1.582515
• Log P: 2.0946329
• Molar Refractivity: 100.4542 cm^3
• Polarizability: 33.445198 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled