N-[2-(4-fluorophenyl)ethyl]-4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 782844
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O/c1-2-4-21-20(14-25-16-26-21)22(28)27(15-18-5-3-11-24-13-18)12-10-17-6-8-19(23)9-7-17/h3,5-9,11,13-14,16H,2,4,10,12,15H2,1H3
• InChIKey: SQNOCJBOOWDSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.21456
• LogD (pH = 7.4): 3.2858298
• Log P: 3.2868395
• Molar Refractivity: 107.4532 cm^3
• Polarizability: 40.287045 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -2.79
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 8