2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-N-methylacetamide

• ChemBase ID: 865137
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC(=O)NC)CC1)CC
• Canonical SMILES: CNC(=O)CC1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H27N5O/c1-5-15-11-17(23-18(20-15)12(2)13(3)21-23)22-8-6-14(7-9-22)10-16(24)19-4/h11,14H,5-10H2,1-4H3,(H,19,24)
• InChIKey: JAFYOXVAZPRERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-N-methylacetamide
• Synonyms: 2-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.005134
• LogD (pH = 7.4): 2.0054467
• Log P: 2.0054507
• Molar Refractivity: 105.9825 cm^3
• Polarizability: 35.86481 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.19
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4