1-(2-ethoxyphenyl)-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

• ChemBase ID: 651887
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1c(OCC)cccc1)O
• Canonical SMILES: CCOc1ccccc1NC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-23-14-7-5-4-6-13(14)20-16(22)17-9-8-12-10-15(21)19-11(2)18-12/h4-7,10H,3,8-9H2,1-2H3,(H2,17,20,22)(H,18,19,21)
• InChIKey: NIOQSQKPXIYSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• Synonyms: N-(2-ethoxyphenyl)-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4262733
• LogD (pH = 7.4): 2.4262652
• Log P: 2.4262865
• Molar Refractivity: 88.0791 cm^3
• Polarizability: 32.74719 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.67
• LOG S: -2.08
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6