6-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 447354
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: c12n(c(c(n1)C)CN1CC(=O)N(C(C1)C)c1c(SC)cccc1)ccs2
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H22N4OS2/c1-13-10-21(11-16-14(2)20-19-22(16)8-9-26-19)12-18(24)23(13)15-6-4-5-7-17(15)25-3/h4-9,13H,10-12H2,1-3H3
• InChIKey: WMYFSLBJWQSIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• IUPAC传统名: 6-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• 别名: 6-methyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.486141
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2721465
• LogD (pH = 7.4): 2.433158
• Log P: 2.4356372
• 摩尔折射率: 119.2106 cm^3
• 极化性: 41.260223 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -2.82
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3