2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 649558
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(nc(sc1C)C)CC(=O)NCCc1nccnc1
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NCCc1cnccn1
• InChI: InChI=1S/C13H16N4OS/c1-9-12(17-10(2)19-9)7-13(18)16-4-3-11-8-14-5-6-15-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,18)
• InChIKey: UBHHWKLOJIYCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.781319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44375214
• LogD (pH = 7.4): 0.44884375
• Log P: 0.4489091
• 摩尔折射率: 72.8939 cm^3
• 极化性: 28.032236 Å^3
• 极化表面积: 67.77 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: 1
• Log P: -0.38
• LOG S: -3.23
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5