1-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}butan-2-ol

• ChemBase ID: 508589
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCC(O)CC)cnn2C
• Canonical SMILES: CCC(CNc1nc(CCc2ccccc2)nc2c1cnn2C)O
• InChI: InChI=1S/C18H23N5O/c1-3-14(24)11-19-17-15-12-20-23(2)18(15)22-16(21-17)10-9-13-7-5-4-6-8-13/h4-8,12,14,24H,3,9-11H2,1-2H3,(H,19,21,22)
• InChIKey: CDBANBGLZMSBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}butan-2-ol
• IUPAC Traditional name: 1-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}butan-2-ol
• Synonyms: 1-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.817679
• LogD (pH = 7.4): 2.9654953
• Log P: 2.9677503
• Molar Refractivity: 107.5957 cm^3
• Polarizability: 36.196842 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.79
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 7