2-amino-6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 776866
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(c2nc([nH]c(=O)c2)N)CC1
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2cc(=O)[nH]c(n2)N)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N8O/c1-2-11-9-15(24-12(19-11)3-4-18-24)23-7-5-22(6-8-23)13-10-14(25)21-16(17)20-13/h3-4,9-10H,2,5-8H2,1H3,(H3,17,20,21,25)
• InChIKey: UGZOGFMULPNWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.053518
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8113994
• LogD (pH = 7.4): 0.858798
• Log P: 0.8681298
• Molar Refractivity: 113.8897 cm^3
• Polarizability: 34.42033 Å^3
• Polar Surface Area: 104.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.22
• Polar Surface Area: 108.44 Å^2
• Rotatable Bonds: 3