N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 523817
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N7O/c1-14-11-16(3)25(22-14)12-15(2)21-17(26)13-23-7-9-24(10-8-23)18-19-5-4-6-20-18/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: YZPXITAZKOUEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944881
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.03701009
• LogD (pH = 7.4): 0.54317135
• Log P: 0.5554891
• Molar Refractivity: 113.1029 cm^3
• Polarizability: 38.198383 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -3.69
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6