(2S)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 316450
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: c1(c2n(ccn2)C)n(ccn1)[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](n1ccnc1c1nccn1C)CO
• InChI: InChI=1S/C12H18N4OS/c1-15-6-4-13-11(15)12-14-5-7-16(12)10(9-17)3-8-18-2/h4-7,10,17H,3,8-9H2,1-2H3/t10-/m0/s1
• InChIKey: QKIYYHADWYTGCS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8435395
• LogD (pH = 7.4): 0.96209025
• Log P: 0.9638744
• Molar Refractivity: 94.6278 cm^3
• Polarizability: 28.12976 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.22
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6