11-(3,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 232831
• 分子式: C17H16N2OS2
• 平均质量: 328.45174
• 单一同位素质量: 328.07040514
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C17H16N2OS2/c1-9-6-7-11(8-10(9)2)19-16(20)14-12-4-3-5-13(12)22-15(14)18-17(19)21/h6-8H,3-5H2,1-2H3,(H,18,21)
• InChIKey: MXXWEBIAYCQBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(3,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(3,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 3-(3,4-dimethylphenyl)-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03945909
• PubChem SID: 164288741
• PubChem CID: 5009303

理论计算性质

• Acid pKa: 6.027092
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.652605
• LogD (pH = 7.4): 4.795894
• Log P: 5.755392
• 摩尔折射率: 94.4999 cm^3
• 极化性: 34.687275 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.503

产品相关信息

• 纯度: 95%