N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 576588
• Molecular Formular: C17H14N8S
• Molecular Mass: 362.41166
• Monoisotopic Mass: 362.10621349
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2n(c1)ccs2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cn2c(n1)scc2)c1ccncc1
• InChI: InChI=1S/C17H14N8S/c1-24-16-13(9-20-24)15(22-14(23-16)11-2-4-18-5-3-11)19-8-12-10-25-6-7-26-17(25)21-12/h2-7,9-10H,8H2,1H3,(H,19,22,23)
• InChIKey: NKRLBADZYYWXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.432823
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9195061
• LogD (pH = 7.4): 1.9312981
• Log P: 1.93145
• Molar Refractivity: 133.2123 cm^3
• Polarizability: 37.552475 Å^3
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -4.25
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 4