N-methyl-2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetamide

• ChemBase ID: 645998
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12c(cnn1cc(cn2)CN1C(C(=O)NCC1)CC(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-21-18(27)9-17-20(28)22-7-8-25(17)12-14-10-23-19-16(11-24-26(19)13-14)15-5-3-2-4-6-15/h2-6,10-11,13,17H,7-9,12H2,1H3,(H,21,27)(H,22,28)
• InChIKey: BGALZBORUOZHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetamide
• Synonyms: N-methyl-2-{3-oxo-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1468921
• LogD (pH = 7.4): 0.29844615
• Log P: 0.30847237
• Molar Refractivity: 115.5352 cm^3
• Polarizability: 41.279236 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.6
• LOG S: -1.9
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 5