2-{5,11-dimethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}acetic acid

• ChemBase编号: 244995
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c12c(nc(n(c1=O)CC(=O)O)C)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)C)CC(=O)O
• InChI: InChI=1S/C14H16N2O3S/c1-7-3-4-9-10(5-7)20-13-12(9)14(19)16(6-11(17)18)8(2)15-13/h7H,3-6H2,1-2H3,(H,17,18)
• InChIKey: CQMGHVMZZWZCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,11-dimethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}acetic acid
• IUPAC传统名: {5,11-dimethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}acetic acid
• 别名: (2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

登记号

• MDL号: MFCD06385038
• PubChem SID: 164300905
• PubChem CID: 4961826

理论计算性质

• Acid pKa: 3.765424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5513046
• LogD (pH = 7.4): -0.987496
• Log P: 2.1948552
• 摩尔折射率: 76.6058 cm^3
• 极化性: 28.11975 Å^3
• 极化表面积: 69.97 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): 2.764

产品相关信息

• 纯度: 95%