1-(2,6-dimethylpyridin-4-yl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperazine

• ChemBase编号: 721658
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(nns1)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C15H19N5OS/c1-10-8-13(9-11(2)16-10)19-4-6-20(7-5-19)15(21)14-12(3)17-18-22-14/h8-9H,4-7H2,1-3H3
• InChIKey: SSOQMSSWQKBSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0043106
• LogD (pH = 7.4): -0.70497966
• Log P: 0.90709317
• 摩尔折射率: 87.1781 cm^3
• 极化性: 31.920956 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.03
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2