1-(2,6-dimethoxypyridin-3-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 659230
• 分子式: C12H16N6O3S
• 平均质量: 324.35884
• 单一同位素质量: 324.1004594
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H16N6O3S/c1-20-9-4-3-8(11(16-9)21-2)15-12(19)13-5-6-22-10-7-14-18-17-10/h3-4,7H,5-6H2,1-2H3,(H2,13,15,19)(H,14,17,18)
• InChIKey: LSGAKZXKMAADCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.563811
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.93618435
• LogD (pH = 7.4): 0.72024024
• Log P: 0.9398386
• 摩尔折射率: 84.2397 cm^3
• 极化性: 31.040567 Å^3
• 极化表面积: 114.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 114.05 Å^2
• 可自由旋转的化学键: 7