1-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)-3-(propan-2-yl)urea

• ChemBase ID: 632750
• Molecular Formular: C15H27N5O2
• Molecular Mass: 309.40718
• Monoisotopic Mass: 309.21647513
• SMILES: n1c(c[nH]c1C)CN1CC(OCC1)CCNC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)NCCC1OCCN(C1)Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C15H27N5O2/c1-11(2)18-15(21)16-5-4-14-10-20(6-7-22-14)9-13-8-17-12(3)19-13/h8,11,14H,4-7,9-10H2,1-3H3,(H,17,19)(H2,16,18,21)
• InChIKey: UCEXEDRBXWSNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 3-isopropyl-1-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)urea
• Synonyms: N-isopropyl-N'-(2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430331
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6702362
• LogD (pH = 7.4): -0.51989067
• Log P: -0.41268817
• Molar Refractivity: 85.2185 cm^3
• Polarizability: 33.015785 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.34
• LOG S: -1.62
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6