2-(2-ethoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 762923
• Molecular Formular: C14H14F3N3O
• Molecular Mass: 297.2756696
• Monoisotopic Mass: 297.10889674
• SMILES: c1(c2c(nccc2)OCC)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCOc1ncccc1c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c1-2-21-13-11(4-3-8-19-13)12-18-9-6-10(20-12)5-7-14(15,16)17/h3-4,6,8-9H,2,5,7H2,1H3
• InChIKey: RLTKTFIEQKVTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-(2-ethoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-(2-ethoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3103423
• LogD (pH = 7.4): 3.31047
• Log P: 3.3104718
• Molar Refractivity: 82.1045 cm^3
• Polarizability: 26.988295 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -4.12
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 5