3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 623809
• Molecular Formular: C17H16N8OS
• Molecular Mass: 380.42694
• Monoisotopic Mass: 380.11677817
• SMILES: c12nc(nc(c1cnn2C)NCCC(=O)Nc1nccs1)c1ccncc1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H16N8OS/c1-25-16-12(10-21-25)15(23-14(24-16)11-2-5-18-6-3-11)19-7-4-13(26)22-17-20-8-9-27-17/h2-3,5-6,8-10H,4,7H2,1H3,(H,19,23,24)(H,20,22,26)
• InChIKey: USUYRLZVPJFJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768847
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.61421
• LogD (pH = 7.4): 1.616112
• Log P: 1.6163179
• Molar Refractivity: 125.4105 cm^3
• Polarizability: 38.602413 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.47
• LOG S: -2.38
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6