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

• ChemBase编号: 317538
• 分子式: C12H16N6O3S
• 平均质量: 324.35884
• 单一同位素质量: 324.1004594
• SMILES: s1c(nnc1CCNC(=O)Nc1c(nc(cc1)OC)OC)N
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C12H16N6O3S/c1-20-8-4-3-7(10(16-8)21-2)15-12(19)14-6-5-9-17-18-11(13)22-9/h3-4H,5-6H2,1-2H3,(H2,13,18)(H2,14,15,19)
• InChIKey: YSBDJECTXMERKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3961935
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.421995
• LogD (pH = 7.4): 0.42196745
• Log P: 0.42200926
• 摩尔折射率: 84.0348 cm^3
• 极化性: 30.158188 Å^3
• 极化表面积: 124.28 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: 3
• Log P: 0.86
• LOG S: -2.3
• 极化表面积: 124.28 Å^2
• 可自由旋转的化学键: 6