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

• ChemBase编号: 233736
• 分子式: C15H18N2O2S2
• 平均质量: 322.44562
• 单一同位素质量: 322.08096983
• SMILES: c12c(nc(n(c1=O)CC1OCCC1)S)sc1c2CCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3
• InChI: InChI=1S/C15H18N2O2S2/c18-14-12-10-5-1-2-6-11(10)21-13(12)16-15(20)17(14)8-9-4-3-7-19-9/h9H,1-8H2,(H,16,20)
• InChIKey: BQTGCYKYZJCORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD03944760
• PubChem SID: 164289646
• PubChem CID: 3665838

理论计算性质

• Acid pKa: 6.442238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8910403
• LogD (pH = 7.4): 3.1493082
• Log P: 3.9337485
• 摩尔折射率: 87.4956 cm^3
• 极化性: 32.440582 Å^3
• 极化表面积: 41.9 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

• 疏水性(logP): 3.156

产品相关信息

• 纯度: 95%