N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 667187
• Molecular Formular: C18H18N6S
• Molecular Mass: 350.44072
• Monoisotopic Mass: 350.13136561
• SMILES: c12c(c(nc(n1)C)NCc1nc(sc1)Cc1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NCc2csc(n2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H18N6S/c1-12-21-17(15-10-20-24(2)18(15)22-12)19-9-14-11-25-16(23-14)8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,21,22)
• InChIKey: AFKBZYHFTBEULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.68963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8167038
• LogD (pH = 7.4): 3.0097692
• Log P: 3.0128827
• Molar Refractivity: 111.4991 cm^3
• Polarizability: 37.41465 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.81
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5