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

• ChemBase编号: 236696
• 分子式: C16H16N2O2S2
• 平均质量: 332.44044
• 单一同位素质量: 332.06531976
• SMILES: c12c(nc(n(c1=O)Cc1occc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)Cc1ccco1
• InChI: InChI=1S/C16H16N2O2S2/c1-9-4-5-11-12(7-9)22-14-13(11)15(19)18(16(21)17-14)8-10-3-2-6-20-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,21)
• InChIKey: BJXCEZMOKJVGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-11-methyl-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-(furan-2-ylmethyl)-11-methyl-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-(2-furylmethyl)-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD06345782
• PubChem SID: 164292606
• PubChem CID: 3669176

理论计算性质

• Acid pKa: 6.2750397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5250597
• LogD (pH = 7.4): 3.7228382
• Log P: 4.5868983
• 摩尔折射率: 90.793 cm^3
• 极化性: 33.401505 Å^3
• 极化表面积: 45.81 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: 275 - 277°C
• 疏水性(logP): 4.176

产品相关信息

• 纯度: 95%