2,5-di-tert-butylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 14783
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: C(c1nc2n(c(c1)N)nc(c2)C(C)(C)C)(C)(C)C
• Canonical SMILES: Nc1cc(nc2n1nc(c2)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H22N4/c1-13(2,3)9-7-11(15)18-12(16-9)8-10(17-18)14(4,5)6/h7-8H,15H2,1-6H3
• InChIKey: SAUFGSXNXZLMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,5-di-tert-butylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,5-Di-tert-butyl-pyrazolo[1,5-a]pyrimidin-7-ylamine

Database IDs

• MDL Number: MFCD04035547
• PubChem SID: 160978090
• PubChem CID: 2060523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7604446
• LogD (pH = 7.4): 3.7749624
• Log P: 3.7751508
• Molar Refractivity: 84.3151 cm^3
• Polarizability: 28.093115 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false