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

• ChemBase编号: 588115
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: s1c(nnc1N)SCC(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C13H17N5OS2/c1-3-9(10-6-8(2)4-5-15-10)16-11(19)7-20-13-18-17-12(14)21-13/h4-6,9H,3,7H2,1-2H3,(H2,14,17)(H,16,19)
• InChIKey: NOIGBALNMOPWLD-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-[1-(4-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(4-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(4-methylpyridin-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.495472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6152798
• LogD (pH = 7.4): 1.6913741
• Log P: 1.6924466
• 摩尔折射率: 86.7388 cm^3
• 极化性: 32.379307 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -0.69
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6