2-(ethylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 656573
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: C(=O)(N(Cc1ncccc1)Cc1ccc(F)cc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O/c1-2-22-20-24-11-16(12-25-20)19(27)26(14-18-5-3-4-10-23-18)13-15-6-8-17(21)9-7-15/h3-12H,2,13-14H2,1H3,(H,22,24,25)
• InChIKey: LXUQVWIBFVPKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(4-fluorobenzyl)-N-(2-pyridinylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.44
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.03

JChem

• Molar Refractivity: 103.245 cm^3
• Polarizability: 37.83485 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.312942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2938015
• LogD (pH = 7.4): 2.3113194
• Log P: 2.3115475