(2S)-2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 526263
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](CCSC)CO)c1cnc(nc1)OC
• Canonical SMILES: CSCC[C@H](n1cnc(c1c1cnc(nc1)OC)c1ccccc1)CO
• InChI: InChI=1S/C19H22N4O2S/c1-25-19-20-10-15(11-21-19)18-17(14-6-4-3-5-7-14)22-13-23(18)16(12-24)8-9-26-2/h3-7,10-11,13,16,24H,8-9,12H2,1-2H3/t16-/m0/s1
• InChIKey: MIUMVQJRDKBYIX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-[5-(2-methoxypyrimidin-5-yl)-4-phenylimidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5180478
• LogD (pH = 7.4): 2.6521776
• Log P: 2.65426
• Molar Refractivity: 104.5607 cm^3
• Polarizability: 42.60615 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.66
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 8