ethyl 6-{[3-(2-phenylethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 668478
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c12c(cnn1cc(cn2)CN1CC(CCc2ccccc2)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-29-23(28)21-14-25-27-17-20(13-24-22(21)27)16-26-12-6-9-19(15-26)11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19H,2,6,9-12,15-16H2,1H3
• InChIKey: AFVBRZWVWKUNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-{[3-(2-phenylethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 6-{[3-(2-phenylethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: ethyl 6-{[3-(2-phenylethyl)-1-piperidinyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3150388
• LogD (pH = 7.4): 3.0657554
• Log P: 4.1929345
• Molar Refractivity: 125.0008 cm^3
• Polarizability: 43.70762 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.06
• LOG S: -3.67
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 8