N4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 609695
• Molecular Formular: C11H14N8
• Molecular Mass: 258.28246
• Monoisotopic Mass: 258.13414249
• SMILES: n1c2c(c(nc1N)NCc1c(nn(c1)C)C)cn[nH]2
• Canonical SMILES: Cn1nc(c(c1)CNc1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C11H14N8/c1-6-7(5-19(2)18-6)3-13-9-8-4-14-17-10(8)16-11(12)15-9/h4-5H,3H2,1-2H3,(H4,12,13,14,15,16,17)
• InChIKey: NBJYGAUDRRFKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.6
• LOG S: -1.59
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 85.9512 cm^3
• Polarizability: 26.256166 Å^3
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.951819
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.06475049
• LogD (pH = 7.4): -0.072115436
• Log P: -0.058941547