2-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)ethan-1-amine

• ChemBase ID: 782262
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: n12c(N3CC(CCC3)CCN)cc(nc1ccn2)CCC
• Canonical SMILES: CCCc1cc(N2CCCC(C2)CCN)n2c(n1)ccn2
• InChI: InChI=1S/C16H25N5/c1-2-4-14-11-16(21-15(19-14)7-9-18-21)20-10-3-5-13(12-20)6-8-17/h7,9,11,13H,2-6,8,10,12,17H2,1H3
• InChIKey: BQTKDLMEANVEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)ethanamine
• Synonyms: 2-[1-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7807032
• LogD (pH = 7.4): -0.3550312
• Log P: 2.2431295
• Molar Refractivity: 96.0757 cm^3
• Polarizability: 32.655865 Å^3
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -2.23
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 5