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

• ChemBase编号: 526263
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2S)-2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-[5-(2-methoxypyrimidin-5-yl)-4-phenylimidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.997493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5180478
• LogD (pH = 7.4): 2.6521776
• Log P: 2.65426
• 摩尔折射率: 104.5607 cm^3
• 极化性: 42.60615 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8