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

• ChemBase ID: 388073
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c12c(c(nc(n1)C)NCC(COc1cc(c(cc1)Cl)C)O)cnn2C
• Canonical SMILES: OC(CNc1nc(C)nc2c1cnn2C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-10-6-13(4-5-15(10)18)25-9-12(24)7-19-16-14-8-20-23(3)17(14)22-11(2)21-16/h4-6,8,12,24H,7,9H2,1-3H3,(H,19,21,22)
• InChIKey: HWWGUUAGDMLFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071459
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3523066
• LogD (pH = 7.4): 2.5576692
• Log P: 2.561039
• Molar Refractivity: 109.3984 cm^3
• Polarizability: 36.923534 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: 2.59
• LOG S: -4.05
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 6