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

• ChemBase ID: 316151
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: c12c(c(nc(n1)C)NC(c1nccs1)CC)cnn2C
• Canonical SMILES: CCC(c1nccs1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C13H16N6S/c1-4-10(13-14-5-6-20-13)18-11-9-7-15-19(3)12(9)17-8(2)16-11/h5-7,10H,4H2,1-3H3,(H,16,17,18)
• InChIKey: LILJLBLJRZLDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8414017
• LogD (pH = 7.4): 2.0208943
• Log P: 2.0237424
• Molar Refractivity: 91.2036 cm^3
• Polarizability: 29.766119 Å^3
• Polar Surface Area: 68.52 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: 1.77
• LOG S: -2.81
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4