1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase ID: 702917
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H20ClN5O/c1-13-5-3-4-6-17(13)23-7-8-25(14(2)10-23)18(26)16-12-24-11-15(20)9-21-19(24)22-16/h3-6,9,11-12,14H,7-8,10H2,1-2H3
• InChIKey: DLLGYVBEESNIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine
• Synonyms: 6-chloro-2-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7549605
• LogD (pH = 7.4): 2.763311
• Log P: 2.7634184
• Molar Refractivity: 104.1028 cm^3
• Polarizability: 38.13825 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.72
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2