2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 611556
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: s1c(nnc1C)SCC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C12H15N5OS2/c1-8(5-10-6-13-3-4-14-10)15-11(18)7-19-12-17-16-9(2)20-12/h3-4,6,8H,5,7H2,1-2H3,(H,15,18)
• InChIKey: DEDHGYXUIKICAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.105032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20861207
• LogD (pH = 7.4): -0.2086056
• Log P: -0.20860544
• 摩尔折射率: 79.908 cm^3
• 极化性: 30.371689 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.99
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6