N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)acetamide

• ChemBase ID: 678464
• Molecular Formular: C12H18FN5O2
• Molecular Mass: 283.3020232
• Monoisotopic Mass: 283.14445306
• SMILES: n1c(c(cnc1NCCNC(=O)C)F)N1CCOCC1
• Canonical SMILES: CC(=O)NCCNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C12H18FN5O2/c1-9(19)14-2-3-15-12-16-8-10(13)11(17-12)18-4-6-20-7-5-18/h8H,2-7H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: NGLPTLLQJCLMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)acetamide
• Synonyms: N-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517671
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31112593
• LogD (pH = 7.4): -0.15261954
• Log P: -0.15013473
• Molar Refractivity: 74.2887 cm^3
• Polarizability: 26.542631 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.65
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5