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

• ChemBase ID: 432381
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H23FN4O3/c1-22-15(11-17(25)23(2)19(22)27)18(26)21-12-16(24-9-3-4-10-24)13-5-7-14(20)8-6-13/h5-8,11,16H,3-4,9-10,12H2,1-2H3,(H,21,26)
• InChIKey: DROWHBOLUQXRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2815036
• LogD (pH = 7.4): 0.44745973
• Log P: 0.9878052
• Molar Refractivity: 99.8462 cm^3
• Polarizability: 37.444122 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.22
• Polar Surface Area: 76.34 Å^2
• Rotatable Bonds: 5