N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)acetamide

• ChemBase编号: 503609
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(n(ccn1)C)SCCNC(=O)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccncc1)NCCSc1nccn1C
• InChI: InChI=1S/C13H16N4OS/c1-17-8-6-16-13(17)19-9-7-15-12(18)10-11-2-4-14-5-3-11/h2-6,8H,7,9-10H2,1H3,(H,15,18)
• InChIKey: ASHBCNCQVJPRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.087192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4787972
• LogD (pH = 7.4): 0.7651931
• Log P: 0.76976377
• 摩尔折射率: 76.3035 cm^3
• 极化性: 29.242542 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6