3-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one

• ChemBase ID: 370921
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n12c(nc(cc1NC1C(=O)NCC1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: O=C1NCCC1Nc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-11-12(2)22-23-16(20-14-8-9-19-18(14)24)10-15(21-17(11)23)13-6-4-3-5-7-13/h3-7,10,14,20H,8-9H2,1-2H3,(H,19,24)
• InChIKey: IBDWMIWLNUWHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 3-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
• Synonyms: 3-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8877391
• LogD (pH = 7.4): 1.8880132
• Log P: 1.8880168
• Molar Refractivity: 103.0628 cm^3
• Polarizability: 35.841015 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.45
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3