N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 575198
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c12c(c(nc(n1)C)NCCc1nc3c(s1)CCC3)cnn2C
• Canonical SMILES: Cc1nc(NCCc2sc3c(n2)CCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H18N6S/c1-9-18-14(10-8-17-21(2)15(10)19-9)16-7-6-13-20-11-4-3-5-12(11)22-13/h8H,3-7H2,1-2H3,(H,16,18,19)
• InChIKey: BTZQBDSYOUNBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.160961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2440925
• LogD (pH = 7.4): 2.2494166
• Log P: 2.249485
• Molar Refractivity: 99.2806 cm^3
• Polarizability: 32.477352 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: 2.31
• LOG S: -3.47
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4