3-(1-butyl-1H-imidazol-2-yl)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 695562
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c12c(C(=O)N3CC(c4n(ccn4)CCCC)CCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C21H28N6O/c1-4-5-9-25-11-8-22-19(25)17-7-6-10-26(14-17)21(28)18-13-23-27-16(3)12-15(2)24-20(18)27/h8,11-13,17H,4-7,9-10,14H2,1-3H3
• InChIKey: AHNNTVXGDMKRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5919394
• LogD (pH = 7.4): 2.2307584
• Log P: 2.259676
• Molar Refractivity: 120.1946 cm^3
• Polarizability: 40.93565 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -2.38
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 5