2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-benzyl-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 373718
• 分子式: C18H19N5OS2
• 平均质量: 385.50636
• 单一同位素质量: 385.10310225
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C18H19N5OS2/c1-13-6-5-9-20-15(13)11-23(10-14-7-3-2-4-8-14)16(24)12-25-18-22-21-17(19)26-18/h2-9H,10-12H2,1H3,(H2,19,21)
• InChIKey: QTEFLERVCPBOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4923089
• LogD (pH = 7.4): 2.548539
• Log P: 2.549309
• 摩尔折射率: 107.2302 cm^3
• 极化性: 40.092804 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.0
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 7