1-[2-(6-methylpyridin-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 589248
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: s1c(nnc1NC(=O)NCCc1nc(ccc1)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCCc1cccc(n1)C
• InChI: InChI=1S/C15H15N5OS2/c1-10-4-2-5-11(17-10)7-8-16-14(21)18-15-20-19-13(23-15)12-6-3-9-22-12/h2-6,9H,7-8H2,1H3,(H2,16,18,20,21)
• InChIKey: ZWDPVWLHFVIOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methylpyridin-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(6-methylpyridin-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[2-(6-methylpyridin-2-yl)ethyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.28752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1300344
• LogD (pH = 7.4): 2.3154333
• Log P: 2.3189566
• 摩尔折射率: 102.5148 cm^3
• 极化性: 34.572517 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 2.79
• LOG S: -2.8
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5