11-methyl-4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 118816
• 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)sc1c2CCC(C1)C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C14H16N2OS2/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)19-12(11)15-14(16)18/h3,8H,1,4-7H2,2H3,(H,15,18)
• InChIKey: BQGPJUIDDGGYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-(prop-2-en-1-yl)-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: 11-methyl-4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-allyl-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one; 3-Allyl-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• CAS号: 307512-22-7
• MDL号: MFCD01552441
• PubChem SID: 162103179
• PubChem CID: 2813779

理论计算性质

• Acid pKa: 6.4702864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4931827
• LogD (pH = 7.4): 3.7632432
• Log P: 4.5334287
• 摩尔折射率: 82.9522 cm^3
• 极化性: 30.357527 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

• 熔点: 228 - 230°C
• 分配系数: 3.215
• 疏水性(logP): 4.006

产品相关信息

• 纯度: 95%; 95+%