2,6-difluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide

• ChemBase ID: 570186
• Molecular Formular: C19H16F2N4O
• Molecular Mass: 354.3533464
• Monoisotopic Mass: 354.12921759
• SMILES: C(=O)(c1c(F)cccc1F)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N4O/c1-11-14(10-23-18(24-11)13-6-8-22-9-7-13)12(2)25-19(26)17-15(20)4-3-5-16(17)21/h3-10,12H,1-2H3,(H,25,26)
• InChIKey: PZVZNWVMOPXALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• IUPAC Traditional name: 2,6-difluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• Synonyms: 2,6-difluoro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8058329
• LogD (pH = 7.4): 2.8085067
• Log P: 2.8085594
• Molar Refractivity: 104.0073 cm^3
• Polarizability: 35.14412 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -5.46
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4