2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 489515
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n(ccn1)C)SCC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CSc1nccn1C
• InChI: InChI=1S/C16H21N5OS/c1-13-4-3-5-14(18-13)20-8-10-21(11-9-20)15(22)12-23-16-17-6-7-19(16)2/h3-7H,8-12H2,1-2H3
• InChIKey: HWNZMBOPNGLARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1-methylimidazol-2-yl)sulfanyl]-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.717176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22525819
• LogD (pH = 7.4): 1.2363944
• Log P: 1.444373
• 摩尔折射率: 93.2862 cm^3
• 极化性: 35.11051 Å^3
• 极化表面积: 54.26 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: 0.73
• LOG S: -4.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4