2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 118566
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1(c2[nH]c(=O)c3c(n2)CCC3)nc(cc1N)C(C)(C)C
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-14(2,3)10-7-11(15)19(18-10)13-16-9-6-4-5-8(9)12(20)17-13/h7H,4-6,15H2,1-3H3,(H,16,17,20)
• InChIKey: PGAZDVWVSWOXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-(5-amino-3-tert-butylpyrazol-1-yl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

Database IDs

• PubChem SID: 162106911
• PubChem CID: 56766288

CALCULATED PROPERTIES

• Acid pKa: 10.77722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6864983
• LogD (pH = 7.4): 1.6899153
• Log P: 1.6901225
• Molar Refractivity: 88.3367 cm^3
• Polarizability: 28.6967 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.44706

Product Information

• Purity: 95+%