4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1-methylpiperazin-2-one

• ChemBase ID: 545973
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C12H13N5O2/c1-15-5-6-16(8-10(15)18)11(19)9-7-17-4-2-3-13-12(17)14-9/h2-4,7H,5-6,8H2,1H3
• InChIKey: KGCQFYIZXXRPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1-methylpiperazin-2-one
• Synonyms: 4-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.4833
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5620064
• LogD (pH = 7.4): -1.5619947
• Log P: -1.5619944
• Molar Refractivity: 69.0206 cm^3
• Polarizability: 25.023655 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.42
• LOG S: 0.28
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 1