1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 483468
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C16H20N6OS/c1-10-13-15(21(3)19-10)18-16(24-13)22-7-4-5-11(9-22)12(23)14-17-6-8-20(14)2/h6,8,11H,4-5,7,9H2,1-3H3
• InChIKey: ZPRFWDYPLCPBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556572
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9258822
• LogD (pH = 7.4): 1.9418092
• Log P: 1.9420168
• Molar Refractivity: 104.1013 cm^3
• Polarizability: 35.019764 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.46
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3