2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 551452
• Molecular Formular: C18H19FN6
• Molecular Mass: 338.3820632
• Monoisotopic Mass: 338.16552286
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(ccn2)N)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C18H19FN6/c19-14-3-1-2-13(10-14)15-11-22-24-17(15)12-5-8-25(9-6-12)18-21-7-4-16(20)23-18/h1-4,7,10-12H,5-6,8-9H2,(H,22,24)(H2,20,21,23)
• InChIKey: KDZDXPMUDDTBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5446931
• LogD (pH = 7.4): 2.6209116
• Log P: 2.809445
• Molar Refractivity: 97.8909 cm^3
• Polarizability: 36.21429 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -4.9
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3