N-(4-fluorophenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxamide

• ChemBase ID: 400188
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(C(=O)Nc2ccc(F)cc2)NCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCNC(C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O/c1-3-4-16-11-18(23-13(2)22-16)25-10-9-21-17(12-25)19(26)24-15-7-5-14(20)6-8-15/h5-8,11,17,21H,3-4,9-10,12H2,1-2H3,(H,24,26)
• InChIKey: TZOPVHROWVICQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxamide
• Synonyms: N-(4-fluorophenyl)-4-(2-methyl-6-propyl-4-pyrimidinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42920458
• LogD (pH = 7.4): 3.0711615
• Log P: 3.4088435
• Molar Refractivity: 100.9872 cm^3
• Polarizability: 37.35389 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.86
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5