N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 556043
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(ncc1)C)COC)c1cnccc1
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H20N8O/c1-25-15(6-8-20-25)14(11-27-3)22-17-13-10-21-26(2)18(13)24-16(23-17)12-5-4-7-19-9-12/h4-10,14H,11H2,1-3H3,(H,22,23,24)
• InChIKey: ILBQKSSZIHYYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814867
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.016748
• LogD (pH = 7.4): 1.0249418
• Log P: 1.0250475
• Molar Refractivity: 135.7747 cm^3
• Polarizability: 38.85125 Å^3
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.69
• LOG S: -2.58
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 6