3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

• ChemBase ID: 634130
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(c2cc(NC(=O)NCCNc3ncccc3C)c(cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)N1CCCC1=O)NCCNc1ncccc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-7-8-16(25-12-4-6-18(25)26)13-17(14)24-20(27)23-11-10-22-19-15(2)5-3-9-21-19/h3,5,7-9,13H,4,6,10-12H2,1-2H3,(H,21,22)(H2,23,24,27)
• InChIKey: MSVNABJJVVTLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• IUPAC Traditional name: 3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• Synonyms: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.435321
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.85514736
• LogD (pH = 7.4): 1.937524
• Log P: 2.107993
• Molar Refractivity: 107.8904 cm^3
• Polarizability: 39.389523 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.4
• LOG S: -3.93
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6