N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 352859
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12n(cc(n1)CCNC(=O)CC1C(=O)NCCN1CCC(C)C)cccn2
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1cn2c(n1)nccc2)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)5-10-24-11-8-21-18(27)16(24)12-17(26)20-7-4-15-13-25-9-3-6-22-19(25)23-15/h3,6,9,13-14,16H,4-5,7-8,10-12H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: SOZXMYSCQZNNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2090106
• LogD (pH = 7.4): -0.5866144
• Log P: -0.25502798
• Molar Refractivity: 104.0144 cm^3
• Polarizability: 39.578903 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.05
• LOG S: -2.06
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 7