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

• ChemBase编号: 391427
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: s1c(nnc1C)SCC(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)CSc1nnc(s1)C)C)C
• InChI: InChI=1S/C15H20N4OS2/c1-10-5-6-16-13(7-10)8-11(2)19(4)14(20)9-21-15-18-17-12(3)22-15/h5-7,11H,8-9H2,1-4H3
• InChIKey: RZGVKPKDUAHGLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.75799
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5489006
• LogD (pH = 7.4): 1.7429659
• Log P: 1.7461644
• 摩尔折射率: 92.0028 cm^3
• 极化性: 34.822388 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 0.97
• LOG S: -1.18
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6