2-ethyl-4-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 555929
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCCN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H24N6OS/c1-3-14-21-13(2)15(25-14)16(24)18-7-8-22-9-11-23(12-10-22)17-19-5-4-6-20-17/h4-6H,3,7-12H2,1-2H3,(H,18,24)
• InChIKey: NENACFRPESMOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.894861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6960259
• LogD (pH = 7.4): 1.2894329
• Log P: 1.3059251
• 摩尔折射率: 99.8627 cm^3
• 极化性: 37.14463 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6