3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 360260
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(sc(nn1)CC)NC(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2S/c1-2-14-20-21-16(25-14)19-15(23)18-11-13(12-4-3-5-17-10-12)22-6-8-24-9-7-22/h3-5,10,13H,2,6-9,11H2,1H3,(H2,18,19,21,23)
• InChIKey: TVUZODHUGABLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.344288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47611615
• LogD (pH = 7.4): 0.74543124
• Log P: 0.7506952
• 摩尔折射率: 97.586 cm^3
• 极化性: 36.332214 Å^3
• 极化表面积: 92.27 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.41
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6