3-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase ID: 691093
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C(=O)NCC1=O)c1cc(NC(=O)N(C(Cc2ncccc2C)C)C)ccc1
• Canonical SMILES: CN(C(Cc1ncccc1C)C)C(=O)Nc1cccc(c1)N1C(=O)CNC1=O
• InChI: InChI=1S/C20H23N5O3/c1-13-6-5-9-21-17(13)10-14(2)24(3)20(28)23-15-7-4-8-16(11-15)25-18(26)12-22-19(25)27/h4-9,11,14H,10,12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: BHSVYUHKTFNLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-1-methyl-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• Synonyms: N'-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7546015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4089969
• LogD (pH = 7.4): 1.5362964
• Log P: 1.5382128
• Molar Refractivity: 105.1464 cm^3
• Polarizability: 39.54917 Å^3
• Polar Surface Area: 94.64 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: 1.44
• LOG S: -1.91
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5