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

• ChemBase编号: 756916
• 分子式: C18H23ClN4S
• 平均质量: 362.92002
• 单一同位素质量: 362.13319544
• SMILES: c1(ncc(CN2CCN(CC2)CCSC)cn1)c1ccc(cc1)Cl
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4S/c1-24-11-10-22-6-8-23(9-7-22)14-15-12-20-18(21-13-15)16-2-4-17(19)5-3-16/h2-5,12-13H,6-11,14H2,1H3
• InChIKey: WOAGKMFEVDUBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9417628
• LogD (pH = 7.4): 2.7228944
• Log P: 3.4673212
• 摩尔折射率: 114.6569 cm^3
• 极化性: 40.799988 Å^3
• 极化表面积: 32.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.1
• 极化表面积: 32.26 Å^2