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

• ChemBase编号: 596573
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(NCc1ncc(c(c1C)O)C)CSc1nnc(s1)C
• InChI: InChI=1S/C13H16N4O2S2/c1-7-4-14-10(8(2)12(7)19)5-15-11(18)6-20-13-17-16-9(3)21-13/h4H,5-6H2,1-3H3,(H,14,19)(H,15,18)
• InChIKey: KYGUZMUUOXRJNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.789034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0756861
• LogD (pH = 7.4): 1.0785431
• Log P: 1.0787567
• 摩尔折射率: 85.01 cm^3
• 极化性: 31.726557 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.12
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5