N-(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase ID: 520508
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c12nc(nc(c1cnn2C)NCCNC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H20N6O/c1-8(2)11-17-12(15-6-5-14-9(3)20)10-7-16-19(4)13(10)18-11/h7-8H,5-6H2,1-4H3,(H,14,20)(H,15,17,18)
• InChIKey: OOTVDAVBUYRNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-[2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]acetamide
• Synonyms: N-{2-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.532608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7934793
• LogD (pH = 7.4): 0.7936223
• Log P: 0.79362416
• Molar Refractivity: 89.6327 cm^3
• Polarizability: 29.126846 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -2.46
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5