2-(4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 713154
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(nc(cc(n1)C)N[C@@H](CCSC)CO)c1c(O)cccc1
• Canonical SMILES: CSCC[C@H](Nc1cc(C)nc(n1)c1ccccc1O)CO
• InChI: InChI=1S/C16H21N3O2S/c1-11-9-15(18-12(10-20)7-8-22-2)19-16(17-11)13-5-3-4-6-14(13)21/h3-6,9,12,20-21H,7-8,10H2,1-2H3,(H,17,18,19)/t12-/m0/s1
• InChIKey: YNEVBRLKEGWUTP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]amino}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-(4-{[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]amino}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3542557
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4909422
• LogD (pH = 7.4): 2.4668765
• Log P: 2.65929
• Molar Refractivity: 103.0129 cm^3
• Polarizability: 35.205627 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.68
• LOG S: -1.39
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7