4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methoxypyrimidin-2-amine

• ChemBase ID: 769514
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: n1c(N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O/c1-27-17-9-16(23-19(21)24-17)26-8-2-3-13(11-26)18-15(10-22-25-18)12-4-6-14(20)7-5-12/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,22,25)(H2,21,23,24)
• InChIKey: URHZPDWZKBGWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438072
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9673067
• LogD (pH = 7.4): 3.1682165
• Log P: 3.2877877
• Molar Refractivity: 104.5688 cm^3
• Polarizability: 38.74107 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -4.98
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4