1-[3-(dimethylamino)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 635095
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1c([nH]cc1)CCCNC(=O)Nc1cc(N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N(C)C)NCCCc1ncc[nH]1
• InChI: InChI=1S/C15H21N5O/c1-20(2)13-6-3-5-12(11-13)19-15(21)18-8-4-7-14-16-9-10-17-14/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,16,17)(H2,18,19,21)
• InChIKey: UZFCOXUDJFLFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-[3-(dimethylamino)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
• Synonyms: N-[3-(dimethylamino)phenyl]-N'-[3-(1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.85461
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5905293
• LogD (pH = 7.4): 1.3604139
• Log P: 1.413974
• Molar Refractivity: 85.2718 cm^3
• Polarizability: 31.257782 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.5
• LOG S: -2.58
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6