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

• ChemBase ID: 560019
• Molecular Formular: C17H19F2N5O2
• Molecular Mass: 363.3618664
• Monoisotopic Mass: 363.15068131
• SMILES: n1c(c(cnc1NCC(=O)Nc1c(cc(cc1)C)F)F)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H19F2N5O2/c1-11-2-3-14(12(18)8-11)22-15(25)10-21-17-20-9-13(19)16(23-17)24-4-6-26-7-5-24/h2-3,8-9H,4-7,10H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: NABCORHFBZIZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.672393
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2573624
• LogD (pH = 7.4): 2.3943028
• Log P: 2.396411
• Molar Refractivity: 96.5146 cm^3
• Polarizability: 33.88249 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: 2.3
• LOG S: -3.81
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5