3-hydroxy-1-(2-methoxyethyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase ID: 564325
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c12n(ncc1CNCC1(C(=O)N(CCC1)CCOC)O)cccn2
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cnn2c1nccc2
• InChI: InChI=1S/C16H23N5O3/c1-24-9-8-20-6-2-4-16(23,15(20)22)12-17-10-13-11-19-21-7-3-5-18-14(13)21/h3,5,7,11,17,23H,2,4,6,8-10,12H2,1H3
• InChIKey: STUUAMMCEWKTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-methoxyethyl)-3-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 34.164227 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.450752
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.249173
• LogD (pH = 7.4): -1.5159435
• Log P: -0.71365154
• Molar Refractivity: 99.3086 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: -1.27
• LOG S: -1.86