3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 265884
• 分子式: C14H11ClN4S
• 平均质量: 302.78194
• 单一同位素质量: 302.03929505
• SMILES: c12c(c(nc(n1)c1nccnc1)Cl)c1c(s2)CCCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCCc1s2)c1cnccn1
• InChI: InChI=1S/C14H11ClN4S/c15-12-11-8-3-1-2-4-10(8)20-14(11)19-13(18-12)9-7-16-5-6-17-9/h5-7H,1-4H2
• InChIKey: GEPPWBCPYIBEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 3-chloro-5-(pyrazin-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene

登记号

• MDL号: MFCD13805864
• PubChem SID: 164321794
• PubChem CID: 18460368

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9316843
• LogD (pH = 7.4): 3.9316847
• Log P: 3.9316847
• 摩尔折射率: 90.0267 cm^3
• 极化性: 30.985712 Å^3
• 极化表面积: 51.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.103

产品相关信息

• 纯度: 95%