1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 370460
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(O)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)O)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-20(4-2)10-13-8-18-16-15(9-19-22(16)11-13)17(24)21-7-5-6-14(23)12-21/h8-9,11,14,23H,3-7,10,12H2,1-2H3
• InChIKey: IXABMLWGCDHBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-ol
• Synonyms: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.4431639
• LogD (pH = 7.4): -0.6827368
• Log P: 0.38144025
• Molar Refractivity: 104.1888 cm^3
• Polarizability: 35.076977 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.866877
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: -1.98
• LOG S: -1.24
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5