1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 865247
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCc2nc(cc(n2)C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1nc(C)cc(n1)C)c1nnc(o1)C
• InChI: InChI=1S/C19H22N6O3/c1-11-9-12(2)22-17(21-11)7-8-20-19(26)23-15-10-14(5-6-16(15)27-4)18-25-24-13(3)28-18/h5-6,9-10H,7-8H2,1-4H3,(H2,20,23,26)
• InChIKey: FNKRDVBNPIQMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8245325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1073492
• LogD (pH = 7.4): 1.1080871
• Log P: 1.1081125
• Molar Refractivity: 116.0955 cm^3
• Polarizability: 39.221336 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.92
• LOG S: -2.77
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6