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

• ChemBase ID: 478551
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)OCc1ncccc1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)OCc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H27N5O/c1-4-17-13-20(26-21(23-17)15(2)16(3)24-26)25-11-8-19(9-12-25)27-14-18-7-5-6-10-22-18/h5-7,10,13,19H,4,8-9,11-12,14H2,1-3H3
• InChIKey: KFSWPFZTSVAREB-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)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 5-ethyl-2,3-dimethyl-7-[4-(2-pyridinylmethoxy)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.7156 cm^3
• Polarizability: 40.351738 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8680077
• LogD (pH = 7.4): 2.8763564
• Log P: 2.8764637

供应商提供(Chembridge)

• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.13