4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 118886
• 分子式: C14H16N2OS2
• 平均质量: 292.41964
• 单一同位素质量: 292.07040514
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc1c2CCCCC1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C14H16N2OS2/c1-2-8-16-13(17)11-9-6-4-3-5-7-10(9)19-12(11)15-14(16)18/h2H,1,3-8H2,(H,15,18)
• InChIKey: LITBSYKWVZHNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-allyl-2-mercapto-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one; 3-Allyl-2-mercapto-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

登记号

• MDL号: MFCD03658050; MFCD02329895
• PubChem SID: 162098745
• PubChem CID: 1632742

理论计算性质

• Acid pKa: 6.4714737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6508503
• LogD (pH = 7.4): 3.9214146
• Log P: 4.690978
• 摩尔折射率: 83.0046 cm^3
• 极化性: 30.357534 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.299
• 疏水性(logP): 4.046

产品相关信息

• 纯度: 95%; 95+%