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

• ChemBase ID: 865542
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)OCc1cnccc1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)OCc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H27N5O/c1-4-18-12-20(26-21(23-18)15(2)16(3)24-26)25-10-7-19(8-11-25)27-14-17-6-5-9-22-13-17/h5-6,9,12-13,19H,4,7-8,10-11,14H2,1-3H3
• InChIKey: GXFYUQXRJGFUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(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-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7345266
• LogD (pH = 7.4): 2.7941625
• Log P: 2.7949917
• Molar Refractivity: 117.2378 cm^3
• Polarizability: 40.35061 Å^3
• Polar Surface Area: 55.55 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: 3.01
• LOG S: -3.13
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 5