3-butanamido-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide

• ChemBase ID: 577410
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-6-18(24)23-16-8-5-7-15(12-16)19(25)20-10-9-17-21-13(2)11-14(3)22-17/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: IFELMLBDXCLVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2430017
• LogD (pH = 7.4): 2.2437537
• Log P: 2.2437634
• Molar Refractivity: 98.794 cm^3
• Polarizability: 36.739933 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.28
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7