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

• ChemBase ID: 731109
• Molecular Formular: C18H19FN6
• Molecular Mass: 338.3820632
• Monoisotopic Mass: 338.16552286
• SMILES: c1(nc(ccn1)N)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1nccc(n1)N
• InChI: InChI=1S/C18H19FN6/c19-14-5-3-12(4-6-14)15-10-22-24-17(15)13-2-1-9-25(11-13)18-21-8-7-16(20)23-18/h3-8,10,13H,1-2,9,11H2,(H,22,24)(H2,20,21,23)
• InChIKey: XZUHMJMFNPPUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5886306
• LogD (pH = 7.4): 2.6646326
• Log P: 2.8510015
• Molar Refractivity: 97.7921 cm^3
• Polarizability: 36.211315 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: 3.7
• LOG S: -4.83
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3