2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 327391
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(n(ccn1)C)SCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CSc1nccn1C
• InChI: InChI=1S/C17H23N5OS/c1-14-4-3-5-18-15(14)12-21-8-10-22(11-9-21)16(23)13-24-17-19-6-7-20(17)2/h3-7H,8-13H2,1-2H3
• InChIKey: OAMGGLSIQFQYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(1-methylimidazol-2-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 18.717474
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64120156
• LogD (pH = 7.4): 1.1374847
• Log P: 1.1467915
• 摩尔折射率: 97.0143 cm^3
• 极化性: 37.32856 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5