3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 309631
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: n1[nH]c2c(c(ncn2)N)c1C
• Canonical SMILES: Cc1n[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)
• InChIKey: VQXHGXDVBHJJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 5399-44-0
• MDL Number: MFCD16657263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3807068
• LogD (pH = 7.4): -0.47439528
• Log P: -0.36283886
• Molar Refractivity: 42.2954 cm^3
• Polarizability: 15.104638 Å^3
• Polar Surface Area: 80.48 Å^2