N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 441620
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C14H18N4O2S2/c1-8-5-9(2)16-13(20-4)11(8)6-15-12(19)7-21-14-18-17-10(3)22-14/h5H,6-7H2,1-4H3,(H,15,19)
• InChIKey: KRMDENPMMKBOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.3099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3290514
• LogD (pH = 7.4): 1.3552406
• Log P: 1.3555851
• 摩尔折射率: 89.8783 cm^3
• 极化性: 33.626717 Å^3
• 极化表面积: 77.0 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: 1.29
• LOG S: -2.77
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6