5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 525801
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C19H26N4OS/c1-19(2)14-22(13-15-11-20-18(25-4)21-12-15)9-10-23(19)16-7-5-6-8-17(16)24-3/h5-8,11-12H,9-10,13-14H2,1-4H3
• InChIKey: JIENMGJAPJDMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(2-methoxyphenyl)-3,3-dimethyl-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): 2.1288462
• LogD (pH = 7.4): 3.447887
• Log P: 3.5758555
• 摩尔折射率: 106.0387 cm^3
• 极化性: 40.396896 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.49
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5