4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 384790
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2c3nsnc3ccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1cccc2c1nsn2)C
• InChI: InChI=1S/C18H22N6S/c1-3-14-11-19-13(2)20-18(14)24-9-7-23(8-10-24)12-15-5-4-6-16-17(15)22-25-21-16/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: MRCSFTUAXPOGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0618947
• LogD (pH = 7.4): 3.866589
• Log P: 3.98881
• 摩尔折射率: 102.8761 cm^3
• 极化性: 39.104916 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 2.96
• LOG S: -3.31
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4