4-(2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 230251
• 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)CCCC1)S)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H16N2OS2/c1-10-6-2-4-8-12(10)19-16(20)14-11-7-3-5-9-13(11)22-15(14)18-17(19)21/h2,4,6,8H,3,5,7,9H2,1H3,(H,18,21)
• InChIKey: JKYIUIDVQWXESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 2-Mercapto-3-o-tolyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD02991598
• PubChem SID: 164286161
• PubChem CID: 880668

理论计算性质

• Acid pKa: 6.020655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5828023
• LogD (pH = 7.4): 4.7250795
• Log P: 5.686539
• 摩尔折射率: 94.0597 cm^3
• 极化性: 34.76476 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.613

产品相关信息

• 纯度: 95%