2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-methoxypyridin-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 529678
• 分子式: C12H15N5O2S2
• 平均质量: 325.4098
• 单一同位素质量: 325.06671675
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1nccc(c1)OC)C
• Canonical SMILES: COc1ccnc(c1)CN(C(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C12H15N5O2S2/c1-17(6-8-5-9(19-2)3-4-14-8)10(18)7-20-12-16-15-11(13)21-12/h3-5H,6-7H2,1-2H3,(H2,13,15)
• InChIKey: KRZZHAHANAVIOC-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-[(4-methoxypyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-methoxypyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(4-methoxypyridin-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15463558
• LogD (pH = 7.4): 0.1479086
• Log P: 0.15374334
• 摩尔折射率: 84.0396 cm^3
• 极化性: 31.34234 Å^3
• 极化表面积: 94.23 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: -0.16
• LOG S: -2.75
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 6