ethyl 4-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}butanoate

• ChemBase ID: 397808
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12nc(nc(c1cnn2C)NCCCC(=O)OCC)c1ccncc1
• Canonical SMILES: CCOC(=O)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H20N6O2/c1-3-25-14(24)5-4-8-19-16-13-11-20-23(2)17(13)22-15(21-16)12-6-9-18-10-7-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,19,21,22)
• InChIKey: OYNMSISBCUQMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}butanoate
• IUPAC Traditional name: ethyl 4-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}butanoate
• Synonyms: ethyl 4-{[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.283653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5620301
• LogD (pH = 7.4): 1.5641085
• Log P: 1.5641351
• Molar Refractivity: 116.7242 cm^3
• Polarizability: 36.287567 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -2.32
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 8