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

• ChemBase编号: 722435
• 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(C(c1ccncc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C13H16N4OS2/c1-9(11-4-6-14-7-5-11)17(3)12(18)8-19-13-16-15-10(2)20-13/h4-7,9H,8H2,1-3H3
• InChIKey: CAMBEACKDKMMNQ-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-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyridin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(1-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.714195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80603546
• LogD (pH = 7.4): 0.9126626
• Log P: 0.9142584
• 摩尔折射率: 82.7844 cm^3
• 极化性: 31.226591 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.25
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5