N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-pentanamidobenzamide

• ChemBase ID: 400387
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc(NC(=O)CCCC)ccc1)(F)(F)F
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-3-4-8-17(27)25-14-7-5-6-13(10-14)18(28)23-11-16-24-12(2)9-15(26-16)19(20,21)22/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: ABORUPIXSBPKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-pentanamidobenzamide
• IUPAC Traditional name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-pentanamidobenzamide
• Synonyms: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5379243
• LogD (pH = 7.4): 3.5379312
• Log P: 3.5379314
• Molar Refractivity: 99.7058 cm^3
• Polarizability: 36.12186 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.4
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7