1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol

• ChemBase ID: 554642
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c12c(N3CC(CC3)(c3ccccc3)O)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCC(C2)(O)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O/c1-3-7-16-21-17-15(12-20-23(17)2)18(22-16)24-11-10-19(25,13-24)14-8-5-4-6-9-14/h4-6,8-9,12,25H,3,7,10-11,13H2,1-2H3
• InChIKey: RIGZGGZSXWRXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol
• Synonyms: 1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-phenyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.65264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9492686
• LogD (pH = 7.4): 3.042597
• Log P: 3.0439286
• Molar Refractivity: 109.8615 cm^3
• Polarizability: 37.380947 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.51
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4