5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 627433
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H22N4O2S/c1-24-16-6-4-3-5-15(16)17(23)22-9-7-21(8-10-22)13-14-11-19-18(25-2)20-12-14/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: IOYUNQFDWLFPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8605663
• LogD (pH = 7.4): 2.065304
• Log P: 2.0686524
• 摩尔折射率: 101.4249 cm^3
• 极化性: 38.407917 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5