N4-methyl-N4-[3-(oxolan-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 734114
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c1(nc(nc2c1cn[nH]2)N)N(CCCC1OCCC1)C
• Canonical SMILES: Nc1nc(N(CCCC2CCCO2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H20N6O/c1-19(6-2-4-9-5-3-7-20-9)12-10-8-15-18-11(10)16-13(14)17-12/h8-9H,2-7H2,1H3,(H3,14,15,16,17,18)
• InChIKey: JPCWQFKINVVOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-[3-(oxolan-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-methyl-N4-[3-(oxolan-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-methyl-N~4~-[3-(tetrahydro-2-furanyl)propyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6421604
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3543871
• LogD (pH = 7.4): 0.6987059
• Log P: 1.2885323
• Molar Refractivity: 79.8432 cm^3
• Polarizability: 29.174494 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.73
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5