(3R,4R)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol

• ChemBase ID: 735415
• Molecular Formular: C12H18F3N5O
• Molecular Mass: 305.2994296
• Monoisotopic Mass: 305.14634488
• SMILES: c1(nc(cc(n1)C(F)(F)F)N[C@H]1[C@H](O)CNCC1)N(C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C12H18F3N5O/c1-20(2)11-18-9(12(13,14)15)5-10(19-11)17-7-3-4-16-6-8(7)21/h5,7-8,16,21H,3-4,6H2,1-2H3,(H,17,18,19)/t7-,8-/m1/s1
• InChIKey: LXNFUJXPSMTLDJ-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225932
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.049652
• LogD (pH = 7.4): -0.8203228
• Log P: 1.1209633
• Molar Refractivity: 74.4594 cm^3
• Polarizability: 26.383682 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.41
• LOG S: -2.48
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4