N'-(2,3-dimethylphenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanediamide

• ChemBase ID: 557592
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(cc(nc1C)CCNC(=O)CC(=O)Nc1c(c(ccc1)C)C)O
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-4-6-15(12(11)2)22-18(25)10-16(23)19-8-7-14-9-17(24)21-13(3)20-14/h4-6,9H,7-8,10H2,1-3H3,(H,19,23)(H,22,25)(H,20,21,24)
• InChIKey: FDICZQUKNYITSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,3-dimethylphenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,3-dimethylphenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.980797
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.583225
• LogD (pH = 7.4): 2.5832267
• Log P: 2.583238
• Molar Refractivity: 96.4393 cm^3
• Polarizability: 35.670002 Å^3
• Polar Surface Area: 104.21 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: 1.27
• LOG S: -2.78
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 6