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

• ChemBase ID: 636119
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c12c(c(nc(n1)C)NCC(COC1CCCCC1)O)cnn2C
• Canonical SMILES: OC(CNc1nc(C)nc2c1cnn2C)COC1CCCCC1
• InChI: InChI=1S/C16H25N5O2/c1-11-19-15(14-9-18-21(2)16(14)20-11)17-8-12(22)10-23-13-6-4-3-5-7-13/h9,12-13,22H,3-8,10H2,1-2H3,(H,17,19,20)
• InChIKey: GCQXVYCFKKACPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089864
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.267328
• LogD (pH = 7.4): 1.4724692
• Log P: 1.4758363
• Molar Refractivity: 101.0579 cm^3
• Polarizability: 34.025635 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -2.96
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 6