3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 859073
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(c2cc(NC(=O)NCc3c(nc(cc3C)C)OC)ccc2)C(=O)CCC1C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1cccc(c1)N1C(C)CCC1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-13-10-14(2)23-20(28-4)18(13)12-22-21(27)24-16-6-5-7-17(11-16)25-15(3)8-9-19(25)26/h5-7,10-11,15H,8-9,12H2,1-4H3,(H2,22,24,27)
• InChIKey: CGMAWZGJXFTSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.408303
• LogD (pH = 7.4): 2.4344747
• Log P: 2.4348197
• Molar Refractivity: 108.6525 cm^3
• Polarizability: 40.770275 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -4.48
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5