1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 639876
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18(17-15-24-8-4-7-20-19(24)21-17)23-11-9-22(10-12-23)13-14-26-16-5-2-1-3-6-16/h1-8,15H,9-14H2
• InChIKey: MRBKQUGHFVLIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(2-phenoxyethyl)piperazine
• Synonyms: 2-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.058305465
• LogD (pH = 7.4): 0.9307557
• Log P: 0.98230684
• Molar Refractivity: 99.8917 cm^3
• Polarizability: 37.374096 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.77
• LOG S: -2.42
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5