(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)methanol

• ChemBase ID: 571841
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-21(4-2)11-15-9-19-17-16(10-20-23(17)12-15)18(25)22-7-5-14(13-24)6-8-22/h9-10,12,14,24H,3-8,11,13H2,1-2H3
• InChIKey: WKBJVNJVSVRUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)methanol
• Synonyms: [1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.439966
• LogD (pH = 7.4): -0.6795389
• Log P: 0.38463807
• Molar Refractivity: 109.2276 cm^3
• Polarizability: 36.913773 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: -1.58
• LOG S: -1.68
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6