12-chloro-10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase编号: 232908
• 分子式: C16H13ClN2S2
• 平均质量: 332.87082
• 单一同位素质量: 332.02086811
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)CSc1ccccc1
• Canonical SMILES: Clc1nc(CSc2ccccc2)nc2c1c1CCCc1s2
• InChI: InChI=1S/C16H13ClN2S2/c17-15-14-11-7-4-8-12(11)21-16(14)19-13(18-15)9-20-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: UPRZPOVQILLEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-chloro-10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC传统名: 12-chloro-10-[(phenylsulfanyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• 别名: 4-chloro-2-[(phenylthio)methyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD06364957
• PubChem SID: 164288818
• PubChem CID: 2565960

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.746148
• LogD (pH = 7.4): 5.746148
• Log P: 5.746148
• 摩尔折射率: 91.7302 cm^3
• 极化性: 35.11089 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 60 - 62°C
• 疏水性(logP): 4.757

产品相关信息

• 纯度: 95%