3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 120553
• 分子式: C11H11ClN2S
• 平均质量: 238.73644
• 单一同位素质量: 238.03314704
• SMILES: c12c3c(sc1CCC(C2)C)ncnc3Cl
• Canonical SMILES: CC1CCc2c(C1)c1c(Cl)ncnc1s2
• InChI: InChI=1S/C11H11ClN2S/c1-6-2-3-8-7(4-6)9-10(12)13-5-14-11(9)15-8/h5-6H,2-4H2,1H3
• InChIKey: LFSOGQKYROBHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-chloro-6-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine

登记号

• PubChem SID: 162214906
• PubChem CID: 2771924

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9891558
• LogD (pH = 7.4): 3.989157
• Log P: 3.989157
• 摩尔折射率: 63.85 cm^3
• 极化性: 24.328438 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true