3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol

• ChemBase ID: 567769
• Molecular Formular: C15H17F3N4O
• Molecular Mass: 326.3168896
• Monoisotopic Mass: 326.13544584
• SMILES: c1(c(c(cnc1CNc1nc(ccn1)CCC(F)(F)F)C)O)C
• Canonical SMILES: Cc1cnc(c(c1O)C)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c1-9-7-20-12(10(2)13(9)23)8-21-14-19-6-4-11(22-14)3-5-15(16,17)18/h4,6-7H,3,5,8H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: AEXGYRVIQYMHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol
• IUPAC Traditional name: 3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol
• Synonyms: 3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9655042
• LogD (pH = 7.4): 2.979132
• Log P: 2.979486
• Molar Refractivity: 81.4616 cm^3
• Polarizability: 29.12899 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -1.95
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5