1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 687516
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12n(nc(c1)C(=O)N1CCC(c3ncc[nH]3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N6O/c1-11-9-12(2)23-15(20-11)10-14(21-23)17(24)22-7-3-13(4-8-22)16-18-5-6-19-16/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: KVEHLKZKDKXXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine
• Synonyms: 2-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17378375
• LogD (pH = 7.4): 0.8967968
• Log P: 0.9420437
• Molar Refractivity: 101.2063 cm^3
• Polarizability: 33.666878 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.32
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2