N-(oxolan-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 721096
• Molecular Formular: C11H14F3N3O
• Molecular Mass: 261.2435696
• Monoisotopic Mass: 261.10889674
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC1CCOC1
• Canonical SMILES: FC(CCc1ccnc(n1)NC1COCC1)(F)F
• InChI: InChI=1S/C11H14F3N3O/c12-11(13,14)4-1-8-2-5-15-10(16-8)17-9-3-6-18-7-9/h2,5,9H,1,3-4,6-7H2,(H,15,16,17)
• InChIKey: LQORODBHQFBGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(oxolan-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(tetrahydrofuran-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5552461
• LogD (pH = 7.4): 1.568984
• Log P: 1.5691622
• Molar Refractivity: 61.0749 cm^3
• Polarizability: 21.895838 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -1.98
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4