ethyl 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-amido}piperidine-3-carboxylate

• ChemBase ID: 829860
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)NC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H21N5O3/c1-3-24-16(23)12-5-4-8-20(10-12)19-15(22)13-9-17-14-6-7-18-21(14)11(13)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,19,22)
• InChIKey: TZIYANRMHDSKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-amido}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-amido}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}piperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.295619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30413428
• LogD (pH = 7.4): 0.30418763
• Log P: 0.30418882
• Molar Refractivity: 98.8407 cm^3
• Polarizability: 33.25013 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.1
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5