[(3R,4R)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 486564
• Molecular Formular: C15H24F3N5O
• Molecular Mass: 347.3791696
• Monoisotopic Mass: 347.19329507
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@H](C1)CO)CN(C)C)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C15H24F3N5O/c1-21(2)6-10-7-23(8-11(10)9-24)13-5-12(15(16,17)18)19-14(20-13)22(3)4/h5,10-11,24H,6-9H2,1-4H3/t10-,11-/m1/s1
• InChIKey: WUTGMVNJVKLBAS-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)-4-pyrimidinyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4889463
• LogD (pH = 7.4): -0.050342694
• Log P: 1.8570114
• Molar Refractivity: 89.3115 cm^3
• Polarizability: 31.80885 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.52
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6