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

• ChemBase ID: 766800
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: c12c(c(nc(n1)C)NCC(O)COC)cnn2C
• Canonical SMILES: COCC(CNc1nc(C)nc2c1cnn2C)O
• InChI: InChI=1S/C11H17N5O2/c1-7-14-10(12-4-8(17)6-18-3)9-5-13-16(2)11(9)15-7/h5,8,17H,4,6H2,1-3H3,(H,12,14,15)
• InChIKey: LUWGMNMKKFAJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091304
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.42946938
• LogD (pH = 7.4): -0.22403607
• Log P: -0.22066525
• Molar Refractivity: 80.0437 cm^3
• Polarizability: 25.57153 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.01
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5