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

• ChemBase ID: 735655
• Molecular Formular: C13H15N7
• Molecular Mass: 269.3051
• Monoisotopic Mass: 269.13889352
• SMILES: c1(nc(nc2c1cn[nH]2)N)N(CCc1ncccc1)C
• Canonical SMILES: Nc1nc(N(CCc2ccccn2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H15N7/c1-20(7-5-9-4-2-3-6-15-9)12-10-8-16-19-11(10)17-13(14)18-12/h2-4,6,8H,5,7H2,1H3,(H3,14,16,17,18,19)
• InChIKey: YCHVBQFFMRFWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-methyl-N4-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-methyl-N~4~-[2-(2-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2685275
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7071549
• LogD (pH = 7.4): 0.004881893
• Log P: 1.1179062
• Molar Refractivity: 78.7114 cm^3
• Polarizability: 28.61001 Å^3
• Polar Surface Area: 96.61 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: 1.49
• LOG S: -1.14
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4