6-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-2-methylpyrimidin-4-ol

• ChemBase ID: 614432
• Molecular Formular: C13H16N6OS
• Molecular Mass: 304.37074
• Monoisotopic Mass: 304.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNc2nc3c(s2)c(nn3C)C)nc(n1)C
• InChI: InChI=1S/C13H16N6OS/c1-7-11-12(19(3)18-7)17-13(21-11)14-5-4-9-6-10(20)16-8(2)15-9/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16,20)
• InChIKey: XZQOKBWJJQWLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• Synonyms: 6-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.698029
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9189711
• LogD (pH = 7.4): 1.9195584
• Log P: 1.9195681
• Molar Refractivity: 92.8657 cm^3
• Polarizability: 30.26273 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -2.99
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4