N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 745791
• Molecular Formular: C14H17F3N4O
• Molecular Mass: 314.3061896
• Monoisotopic Mass: 314.13544584
• SMILES: n1oc(c(c1C)CCNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1onc(c1CCNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H17F3N4O/c1-9-12(10(2)22-21-9)5-8-19-13-18-7-4-11(20-13)3-6-14(15,16)17/h4,7H,3,5-6,8H2,1-2H3,(H,18,19,20)
• InChIKey: NUMNHBSPSIQMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3607018
• LogD (pH = 7.4): 2.3763437
• Log P: 2.376547
• Molar Refractivity: 78.0156 cm^3
• Polarizability: 27.247917 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.39
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6