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

• ChemBase ID: 401151
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12c(c(nc(n1)C)N[C@H](Cc1ccccc1)CO)cnn2C
• Canonical SMILES: OC[C@H](Nc1nc(C)nc2c1cnn2C)Cc1ccccc1
• InChI: InChI=1S/C16H19N5O/c1-11-18-15(14-9-17-21(2)16(14)19-11)20-13(10-22)8-12-6-4-3-5-7-12/h3-7,9,13,22H,8,10H2,1-2H3,(H,18,19,20)/t13-/m1/s1
• InChIKey: VBSOVBSEEYQSGC-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7017932
• LogD (pH = 7.4): 1.8954128
• Log P: 1.8985411
• Molar Refractivity: 98.3678 cm^3
• Polarizability: 32.513176 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -2.73
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5