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

• ChemBase ID: 853894
• Molecular Formular: C18H19FN6O
• Molecular Mass: 354.3814632
• Monoisotopic Mass: 354.16043748
• SMILES: n1c(N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cc(nc1N)O
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C18H19FN6O/c19-13-5-3-11(4-6-13)14-9-21-24-17(14)12-2-1-7-25(10-12)15-8-16(26)23-18(20)22-15/h3-6,8-9,12H,1-2,7,10H2,(H,21,24)(H3,20,22,23,26)
• InChIKey: UCINFBVISBXEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.549499
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1398137
• LogD (pH = 7.4): 3.1418645
• Log P: 3.1418936
• Molar Refractivity: 100.0865 cm^3
• Polarizability: 36.832687 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.0
• LOG S: -3.49
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3