N-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 549098
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C13H16N4OS2/c1-3-17(8-11-4-6-14-7-5-11)12(18)9-19-13-16-15-10(2)20-13/h4-7H,3,8-9H2,1-2H3
• InChIKey: CYNDNBGXPOICHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.713964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74488527
• LogD (pH = 7.4): 0.8528717
• Log P: 0.85449135
• 摩尔折射率: 83.1142 cm^3
• 极化性: 31.227003 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: 0.3
• LOG S: -1.72
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6