1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-2-ol

• ChemBase ID: 458280
• Molecular Formular: C10H14F3N3O
• Molecular Mass: 249.2328696
• Monoisotopic Mass: 249.10889674
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC(O)C
• Canonical SMILES: CC(CNc1nccc(n1)CCC(F)(F)F)O
• InChI: InChI=1S/C10H14F3N3O/c1-7(17)6-15-9-14-5-3-8(16-9)2-4-10(11,12)13/h3,5,7,17H,2,4,6H2,1H3,(H,14,15,16)
• InChIKey: CKYSSQWJKSFCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-2-ol
• Synonyms: 1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.670311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3794203
• LogD (pH = 7.4): 1.3942167
• Log P: 1.3944088
• Molar Refractivity: 58.1759 cm^3
• Polarizability: 20.721365 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -1.85
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5