N-ethyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide

• ChemBase ID: 861463
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c12c(N3CC(C(=O)NCC)CC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(CCC)nc2c1cnn2C
• InChI: InChI=1S/C16H24N6O/c1-4-6-13-19-14-12(9-18-21(14)3)15(20-13)22-8-7-11(10-22)16(23)17-5-2/h9,11H,4-8,10H2,1-3H3,(H,17,23)
• InChIKey: FLSJJHBPPAKIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7220045
• LogD (pH = 7.4): 1.8203843
• Log P: 1.8217957
• Molar Refractivity: 101.5948 cm^3
• Polarizability: 33.91611 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -3.39
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5