4-(2,6-dimethylpyridin-3-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine

• ChemBase编号: 481777
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c12nc(cn1ncs2)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H17N7S/c1-10-4-5-13(11(2)20-10)14-6-7-18-16(22-14)21-12(3)15-8-24-17(23-15)25-9-19-24/h4-9,12H,1-3H3,(H,18,21,22)
• InChIKey: FGJHNNSMXJQOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.549971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9736009
• LogD (pH = 7.4): 2.4521868
• Log P: 2.4636037
• 摩尔折射率: 118.7878 cm^3
• 极化性: 37.30431 Å^3
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.37
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 4