1-methyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 573167
• Molecular Formular: C18H19N7S
• Molecular Mass: 365.45536
• Monoisotopic Mass: 365.14226464
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(sc1)CCC)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H19N7S/c1-3-5-15-22-13(11-26-15)9-20-17-14-10-21-25(2)18(14)24-16(23-17)12-6-4-7-19-8-12/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,20,23,24)
• InChIKey: YVHSFERZAQOAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.428534
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8766007
• LogD (pH = 7.4): 2.8854332
• Log P: 2.885547
• Molar Refractivity: 124.6349 cm^3
• Polarizability: 39.121357 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.22
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6