4-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase ID: 319855
• Molecular Formular: C15H17FN6O
• Molecular Mass: 316.3334832
• Monoisotopic Mass: 316.14478741
• SMILES: c1(N2CC(C(=O)Nc3cnc(cc3)C)NCC2)ncc(cn1)F
• Canonical SMILES: O=C(C1NCCN(C1)c1ncc(cn1)F)Nc1ccc(nc1)C
• InChI: InChI=1S/C15H17FN6O/c1-10-2-3-12(8-18-10)21-14(23)13-9-22(5-4-17-13)15-19-6-11(16)7-20-15/h2-3,6-8,13,17H,4-5,9H2,1H3,(H,21,23)
• InChIKey: FCSJIJXJGLROHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• Synonyms: 4-(5-fluoro-2-pyrimidinyl)-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.310131
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3112026
• LogD (pH = 7.4): 0.2686536
• Log P: 0.48127815
• Molar Refractivity: 84.6105 cm^3
• Polarizability: 31.073563 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -2.94
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 3