2-(2-chloro-4-fluorophenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase ID: 658252
• Molecular Formular: C20H18ClFN4O
• Molecular Mass: 384.8345232
• Monoisotopic Mass: 384.11531712
• SMILES: n1c(ncc(c1C)C(NC(=O)Cc1c(cc(cc1)F)Cl)C)c1ccncc1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H18ClFN4O/c1-12(25-19(27)9-15-3-4-16(22)10-18(15)21)17-11-24-20(26-13(17)2)14-5-7-23-8-6-14/h3-8,10-12H,9H2,1-2H3,(H,25,27)
• InChIKey: CTIAQEQBKWGNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• Synonyms: 2-(2-chloro-4-fluorophenyl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.388506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.299538
• LogD (pH = 7.4): 3.30223
• Log P: 3.3022647
• Molar Refractivity: 112.6471 cm^3
• Polarizability: 39.386173 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.89
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5