4-(2,5-dihydro-1H-pyrrol-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 666191
• Molecular Formular: C9H10N6
• Molecular Mass: 202.2159
• Monoisotopic Mass: 202.09669435
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC=CC1
• Canonical SMILES: Nc1nc(N2CC=CC2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C9H10N6/c10-9-12-7-6(5-11-14-7)8(13-9)15-3-1-2-4-15/h1-2,5H,3-4H2,(H3,10,11,12,13,14)
• InChIKey: IVLKPGMJABECIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrol-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-(2,5-dihydropyrrol-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5657673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20938787
• LogD (pH = 7.4): 0.09829644
• Log P: 0.64831156
• Molar Refractivity: 60.4281 cm^3
• Polarizability: 20.869812 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -1.74
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 1