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

• ChemBase ID: 667287
• Molecular Formular: C17H16N8S
• Molecular Mass: 364.42754
• Monoisotopic Mass: 364.12186355
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2n(c1)CCS2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cn2c(n1)SCC2)c1cccnc1
• InChI: InChI=1S/C17H16N8S/c1-24-16-13(9-20-24)15(22-14(23-16)11-3-2-4-18-7-11)19-8-12-10-25-5-6-26-17(25)21-12/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,22,23)
• InChIKey: FVPJHPROMFYPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.400778
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9642968
• LogD (pH = 7.4): 2.0143611
• Log P: 2.015029
• Molar Refractivity: 124.0758 cm^3
• Polarizability: 38.659298 Å^3
• Polar Surface Area: 86.34 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: -0.28
• LOG S: -2.93
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4