2-(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)propan-2-ol

• ChemBase ID: 574400
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c12c(nc(nc1N1CCC(C(O)(C)C)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)C(O)(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O/c1-10-17-13-12(9-16-19(13)4)14(18-10)20-7-5-11(6-8-20)15(2,3)21/h9,11,21H,5-8H2,1-4H3
• InChIKey: YDWUBXUMVMZGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)propan-2-ol
• Synonyms: 2-[1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3563406
• LogD (pH = 7.4): 1.5081688
• Log P: 1.510497
• Molar Refractivity: 94.8718 cm^3
• Polarizability: 31.47922 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.53
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2