1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea

• ChemBase ID: 604972
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCCCN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(=O)CN(C1=O)C)NCCCN1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-21-13-16(24)23(18(21)26)15-7-4-6-14(12-15)20-17(25)19-8-5-11-22-9-2-3-10-22/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H2,19,20,25)
• InChIKey: NYSQJJXRJMNOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea
• IUPAC Traditional name: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[3-(pyrrolidin-1-yl)propyl]urea
• Synonyms: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-(3-pyrrolidin-1-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.787002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0569212
• LogD (pH = 7.4): -1.6264769
• Log P: 0.26733273
• Molar Refractivity: 99.479 cm^3
• Polarizability: 37.26215 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.13
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 6