N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 394022
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1cccnc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-27-10-9-25(14-15-4-6-18(21)7-5-15)20(26)17-12-23-19(24-13-17)16-3-2-8-22-11-16/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: XHAQUHGFPJPYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(4-fluorobenzyl)-N-(2-methoxyethyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1585734
• LogD (pH = 7.4): 2.1667814
• Log P: 2.1668873
• Molar Refractivity: 110.7208 cm^3
• Polarizability: 38.072365 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.31
• LOG S: -2.99
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 7