2,5-dimethyl-3-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrazine

• ChemBase编号: 837777
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H23N5OS/c1-4-5-15-20-14(11-24-15)17(23)22-8-6-21(7-9-22)16-13(3)18-10-12(2)19-16/h10-11H,4-9H2,1-3H3
• InChIKey: BEBXBOUCDLIGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-{4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7435766
• LogD (pH = 7.4): 1.7441362
• Log P: 1.7441434
• 摩尔折射率: 95.1661 cm^3
• 极化性: 35.54107 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.58
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4