6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 607688
• Molecular Formular: C18H19FN6
• Molecular Mass: 338.3820632
• Monoisotopic Mass: 338.16552286
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2cc(ncn2)N)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncnc(c1)N
• InChI: InChI=1S/C18H19FN6/c19-14-5-3-12(4-6-14)15-9-23-24-18(15)13-2-1-7-25(10-13)17-8-16(20)21-11-22-17/h3-6,8-9,11,13H,1-2,7,10H2,(H,23,24)(H2,20,21,22)
• InChIKey: RNYMHRQAHOVOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2305043
• LogD (pH = 7.4): 2.5512376
• Log P: 2.766673
• Molar Refractivity: 98.1596 cm^3
• Polarizability: 36.20708 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: 2.79
• LOG S: -4.05
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3