3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea

• ChemBase ID: 688837
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc(c2nc(ncc2)C)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)12-26-13-21-10-18(26)11-23-20(27)25-17-6-4-5-16(9-17)19-7-8-22-15(3)24-19/h4-10,13-14H,11-12H2,1-3H3,(H2,23,25,27)
• InChIKey: WVFRQRPPQXHRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• IUPAC Traditional name: 3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.317271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1977496
• LogD (pH = 7.4): 2.7332976
• Log P: 2.7691574
• Molar Refractivity: 106.6331 cm^3
• Polarizability: 40.960426 Å^3
• Polar Surface Area: 84.73 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: 1.51
• LOG S: -3.15
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6