N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 861387
• Molecular Formular: C21H21FN4O3
• Molecular Mass: 396.4148432
• Monoisotopic Mass: 396.15976877
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1cccnc1
• InChI: InChI=1S/C21H21FN4O3/c1-24-18(12-19(27)25(2)21(24)29)20(28)26(14-16-4-3-10-23-13-16)11-9-15-5-7-17(22)8-6-15/h3-8,10,12-13H,9,11,14H2,1-2H3
• InChIKey: BOETXTYMHQPXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4504709
• LogD (pH = 7.4): 1.5217246
• Log P: 1.522734
• Molar Refractivity: 106.7233 cm^3
• Polarizability: 39.80056 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.43
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 6