N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 588526
• Molecular Formular: C16H15F3N6O
• Molecular Mass: 364.3251096
• Monoisotopic Mass: 364.12594379
• SMILES: n1c(onc1c1ccncc1)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H15F3N6O/c1-10(14-24-13(25-26-14)11-3-7-20-8-4-11)22-15-21-9-5-12(23-15)2-6-16(17,18)19/h3-5,7-10H,2,6H2,1H3,(H,21,22,23)
• InChIKey: VRTPZSZIZPDKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733811
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8953571
• LogD (pH = 7.4): 2.9079123
• Log P: 2.908077
• Molar Refractivity: 99.7686 cm^3
• Polarizability: 32.254787 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -4.03
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6