(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)methanol

• ChemBase ID: 653533
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-21(4-2)11-14-9-19-17-16(10-20-23(17)12-14)18(25)22-8-6-5-7-15(22)13-24/h9-10,12,15,24H,3-8,11,13H2,1-2H3
• InChIKey: BEBKTTCDHHLFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)methanol
• Synonyms: [1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9985889
• LogD (pH = 7.4): -0.23816077
• Log P: 0.8260089
• Molar Refractivity: 108.7898 cm^3
• Polarizability: 36.91377 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.45
• LOG S: -1.79
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6