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

• ChemBase编号: 691990
• 分子式: C17H17N7O2S
• 平均质量: 383.42758
• 单一同位素质量: 383.11644382
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(c2c(OC)cccc2OC)cnn1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1cn2c(n1)sc(n2)C)OC
• InChI: InChI=1S/C17H17N7O2S/c1-10-23-24-9-11(20-17(24)27-10)7-18-16-21-12(8-19-22-16)15-13(25-2)5-4-6-14(15)26-3/h4-6,8-9H,7H2,1-3H3,(H,18,21,22)
• InChIKey: IVVRLLDTTKXRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.760299
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6759979
• LogD (pH = 7.4): 1.6776841
• Log P: 1.6777239
• 摩尔折射率: 124.4982 cm^3
• 极化性: 38.790047 Å^3
• 极化表面积: 99.35 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: 8
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.64
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4