1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 330171
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12c(N3CC(C(=O)c4sccc4)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCC(C2)C(=O)c2cccs2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N5OS/c1-11-19-16-13(9-18-21(16)2)17(20-11)22-7-3-5-12(10-22)15(23)14-6-4-8-24-14/h4,6,8-9,12H,3,5,7,10H2,1-2H3
• InChIKey: PNMCJGKLKJACGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: [1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl](2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123686
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7965226
• LogD (pH = 7.4): 2.9200916
• Log P: 2.921921
• Molar Refractivity: 106.2074 cm^3
• Polarizability: 35.504738 Å^3
• Polar Surface Area: 63.91 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: 0.79
• LOG S: -4.6
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3