6-tert-butyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 122661
• Molecular Formular: C10H14N4
• Molecular Mass: 190.24496
• Monoisotopic Mass: 190.12184647
• SMILES: c12c(c(n[nH]2)N)ccc(n1)C(C)(C)C
• Canonical SMILES: Nc1n[nH]c2c1ccc(n2)C(C)(C)C
• InChI: InChI=1S/C10H14N4/c1-10(2,3)7-5-4-6-8(11)13-14-9(6)12-7/h4-5H,1-3H3,(H3,11,12,13,14)
• InChIKey: RJHFLZIAJNHHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 6-tert-butyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 6-tert-butyl-1H-pyrazolo[3,4-b]pyridin-3-amine; 6-(tert-butyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• CAS Number: 951626-63-4
• MDL Number: MFCD09855358
• PubChem SID: 162217014
• PubChem CID: 17571618

CALCULATED PROPERTIES

• Acid pKa: 14.667051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1406922
• LogD (pH = 7.4): 2.1425123
• Log P: 2.1425354
• Molar Refractivity: 57.1766 cm^3
• Polarizability: 21.49904 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true