N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-N'-(4-methylpyridin-2-yl)butanediamide

• ChemBase编号: 859791
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: s1c(nnc1C)SCCCNC(=O)CCC(=O)Nc1nccc(c1)C
• Canonical SMILES: O=C(CCC(=O)Nc1nccc(c1)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H21N5O2S2/c1-11-6-8-17-13(10-11)19-15(23)5-4-14(22)18-7-3-9-24-16-21-20-12(2)25-16/h6,8,10H,3-5,7,9H2,1-2H3,(H,18,22)(H,17,19,23)
• InChIKey: JKBRTPNMHDXHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-N'-(4-methylpyridin-2-yl)butanediamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-N'-(4-methylpyridin-2-yl)succinamide
• 别名: N-(4-methylpyridin-2-yl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}succinamide

理论计算性质

JChem

• Acid pKa: 12.09443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2290384
• LogD (pH = 7.4): 1.3100827
• Log P: 1.3112395
• 摩尔折射率: 102.7387 cm^3
• 极化性: 37.91113 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.05
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 9