1-methyl-6-(propan-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 500122
• Molecular Formular: C15H24N6O2S
• Molecular Mass: 352.45506
• Monoisotopic Mass: 352.16814504
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1c2c(nc(n1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(NCCS(=O)(=O)N2CCCC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C15H24N6O2S/c1-11(2)13-18-14(12-10-17-20(3)15(12)19-13)16-6-9-24(22,23)21-7-4-5-8-21/h10-11H,4-9H2,1-3H3,(H,16,18,19)
• InChIKey: MLUPEZZVXPDNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(propan-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-1-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-isopropyl-1-methyl-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.328331
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1469047
• LogD (pH = 7.4): 1.1470393
• Log P: 1.147041
• Molar Refractivity: 105.7952 cm^3
• Polarizability: 36.2109 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -2.83
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5