2-(pyridin-3-yl)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 853743
• Molecular Formular: C16H16F3N5O2
• Molecular Mass: 367.3257496
• Monoisotopic Mass: 367.12560944
• SMILES: c1(C(=O)N2CCN(CC(F)(F)F)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)10-23-4-6-24(7-5-23)15(26)12-9-21-13(22-14(12)25)11-2-1-3-20-8-11/h1-3,8-9H,4-7,10H2,(H,21,22,25)
• InChIKey: HNVCLEZVTIITCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyridin-3-yl)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-pyridin-3-yl-5-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.740829
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1766331
• LogD (pH = 7.4): 2.1843228
• Log P: 2.1846182
• Molar Refractivity: 98.6429 cm^3
• Polarizability: 32.581463 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -2.46
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4