4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 786469
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)CC(Nc2c(c(ncn2)C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)Nc1ncnc(c1C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-12(2)18-10-19-17(11)20-13-8-16(22)21(9-13)14-4-6-15(23-3)7-5-14/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: QFPMZHFJCWBBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.604334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9829738
• LogD (pH = 7.4): 1.4927932
• Log P: 1.5056975
• Molar Refractivity: 89.2039 cm^3
• Polarizability: 33.156082 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.46
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4