2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide

• ChemBase ID: 490375
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C17H20FN5O2/c1-9-4-5-14(13(18)6-9)23-16(25)8-20-15(24)7-12-10(2)21-17(19)22-11(12)3/h4-6H,7-8H2,1-3H3,(H,20,24)(H,23,25)(H2,19,21,22)
• InChIKey: QNIFYWFTBCZPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide
• Synonyms: N~2~-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N~1~-(2-fluoro-4-methylphenyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.491581
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6140531
• LogD (pH = 7.4): 0.7825454
• Log P: 0.7852261
• Molar Refractivity: 94.1977 cm^3
• Polarizability: 34.06993 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.4
• LOG S: -2.06
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5