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

• ChemBase ID: 415900
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: n12c(nc(cc1NCCNc1[nH]c(=O)cc(n1)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2c(n1)cc(n2)C
• InChI: InChI=1S/C15H19N7O/c1-9-6-12(22-13(18-9)7-11(3)21-22)16-4-5-17-15-19-10(2)8-14(23)20-15/h6-8,16H,4-5H2,1-3H3,(H2,17,19,20,23)
• InChIKey: RCISQTMIUOJXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101979
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.026616763
• LogD (pH = 7.4): -0.007482874
• Log P: 4.7644068E-4
• Molar Refractivity: 99.1769 cm^3
• Polarizability: 32.075623 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.86
• LOG S: -2.22
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 5