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

• ChemBase编号: 759088
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: s1c(nnc1NC(=O)NC(c1cnc(cc1)C)C)c1occc1
• Canonical SMILES: O=C(NC(c1ccc(nc1)C)C)Nc1nnc(s1)c1ccco1
• InChI: InChI=1S/C15H15N5O2S/c1-9-5-6-11(8-16-9)10(2)17-14(21)18-15-20-19-13(23-15)12-4-3-7-22-12/h3-8,10H,1-2H3,(H2,17,18,20,21)
• InChIKey: POYNVYZPCJIBCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.246118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.421719
• LogD (pH = 7.4): 1.6945094
• Log P: 1.7001456
• 摩尔折射率: 98.2574 cm^3
• 极化性: 32.78825 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.23
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4