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

• ChemBase ID: 696562
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNc1[nH]c(=O)cc(n1)C)CC
• Canonical SMILES: CCc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H23N7O/c1-5-13-9-14(24-16(21-13)11(3)12(4)23-24)18-6-7-19-17-20-10(2)8-15(25)22-17/h8-9,18H,5-7H2,1-4H3,(H2,19,20,22,25)
• InChIKey: RBLOGHLPVJKNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101951
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.193233
• LogD (pH = 7.4): 1.2065634
• Log P: 1.2144337
• Molar Refractivity: 108.845 cm^3
• Polarizability: 35.665997 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -3.27
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 6