2-(ethylsulfanyl)-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 602691
• 分子式: C16H23N5S2
• 平均质量: 349.51732
• 单一同位素质量: 349.13948776
• SMILES: n1c(csc1C)CN1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H23N5S2/c1-3-22-16-17-8-14(9-18-16)10-20-4-6-21(7-5-20)11-15-12-23-13(2)19-15/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: QTCWNIJFJFSDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(ethylthio)-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9355667
• LogD (pH = 7.4): 1.933335
• Log P: 1.9860874
• 摩尔折射率: 98.5573 cm^3
• 极化性: 37.795494 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 0.66
• LOG S: -1.3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6