5-(2,5-dimethylfuran-3-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 375705
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(c2c(oc(c2)C)C)cnn1
• Canonical SMILES: Cc1cc(c(o1)C)c1cnnc(n1)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C16H17N7OS/c1-9-6-13(10(2)24-9)14-7-18-21-15(20-14)17-5-4-12-8-23-16(19-12)25-11(3)22-23/h6-8H,4-5H2,1-3H3,(H,17,20,21)
• InChIKey: USMULAJSXFRFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• 别名: 5-(2,5-dimethyl-3-furyl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.679907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7644818
• LogD (pH = 7.4): 1.7693843
• Log P: 1.7694473
• 摩尔折射率: 119.084 cm^3
• 极化性: 35.917816 Å^3
• 极化表面积: 94.03 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: 7
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.43
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5