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

• ChemBase ID: 846012
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CC(=O)N(C1)CCOC)CC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-13-8-15(22-17(19-13)11(2)12(3)20-22)18-14-9-16(23)21(10-14)6-7-24-4/h8,14,18H,5-7,9-10H2,1-4H3
• InChIKey: WNXPJLFGEXJDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88809174
• LogD (pH = 7.4): 0.88840747
• Log P: 0.8884115
• Molar Refractivity: 103.2161 cm^3
• Polarizability: 34.7394 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.87
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6