(2S)-N1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}propane-1,2-diamine

• ChemBase ID: 602871
• Molecular Formular: C13H22N6
• Molecular Mass: 262.35398
• Monoisotopic Mass: 262.19059473
• SMILES: c12nc(nc(c1cnn2C)NC[C@@H](N)C)C(C)(C)C
• Canonical SMILES: C[C@@H](CNc1nc(nc2c1cnn2C)C(C)(C)C)N
• InChI: InChI=1S/C13H22N6/c1-8(14)6-15-10-9-7-16-19(5)11(9)18-12(17-10)13(2,3)4/h7-8H,6,14H2,1-5H3,(H,15,17,18)/t8-/m0/s1
• InChIKey: IOSCGUVUWYOZKV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}propane-1,2-diamine
• IUPAC Traditional name: (2S)-N1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}propane-1,2-diamine
• Synonyms: (2S)-N~1~-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2-propanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.461409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2652708
• LogD (pH = 7.4): -0.46188512
• Log P: 1.916686
• Molar Refractivity: 89.1087 cm^3
• Polarizability: 29.426853 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -0.96
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4