N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase ID: 772641
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCc1cc(ncn1)O
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCc1ncnc(c1)O
• InChI: InChI=1S/C15H16N4O3/c1-10-4-2-3-5-12(10)19-15(22)7-14(21)16-8-11-6-13(20)18-9-17-11/h2-6,9H,7-8H2,1H3,(H,16,21)(H,19,22)(H,17,18,20)
• InChIKey: NSSPDJFQBMYXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC Traditional name: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)propanediamide
• Synonyms: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.660703
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2066646
• LogD (pH = 7.4): 1.2066429
• Log P: 1.2066664
• Molar Refractivity: 82.0743 cm^3
• Polarizability: 30.315023 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.11
• LOG S: -2.79
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 5