2-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 482550
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: C(=O)(c1nc(nc(c1)C)C)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)C(NC(=O)c1cc(C)nc(n1)C)C)C
• InChI: InChI=1S/C17H19FN4O2/c1-9-5-6-13(18)8-14(9)22-16(23)11(3)20-17(24)15-7-10(2)19-12(4)21-15/h5-8,11H,1-4H3,(H,20,24)(H,22,23)
• InChIKey: XHTRKUIIYNBWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 2-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(5-fluoro-2-methylphenyl)propanamide
• Synonyms: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-2,6-dimethylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3413227
• LogD (pH = 7.4): 2.3414302
• Log P: 2.3414328
• Molar Refractivity: 89.6547 cm^3
• Polarizability: 32.71313 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.52
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4