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

• ChemBase ID: 468742
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H20N6OS/c1-9-14-15(21(3)20-9)19-16(24-14)22-6-4-5-11(8-22)12-7-13(23)18-10(2)17-12/h7,11H,4-6,8H2,1-3H3,(H,17,18,23)
• InChIKey: MNCMNESRZDOZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0542123
• LogD (pH = 7.4): 3.0543368
• Log P: 3.0543406
• Molar Refractivity: 104.5444 cm^3
• Polarizability: 35.04227 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.05
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2