methyl 2-{12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl}acetate

• ChemBase编号: 252715
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c12c(sc3c2CCC3)nc(nc1N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nc(N)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C12H13N3O2S/c1-17-9(16)5-8-14-11(13)10-6-3-2-4-7(6)18-12(10)15-8/h2-5H2,1H3,(H2,13,14,15)
• InChIKey: OBMADPRVAPCENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{12-amino-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-10-yl}acetate
• IUPAC传统名: methyl 2-{12-amino-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-10-yl}acetate
• 别名: methyl (4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)acetate

登记号

• MDL号: MFCD08691120
• PubChem SID: 164308625
• PubChem CID: 16227397

理论计算性质

• Acid pKa: 19.447334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.653128
• LogD (pH = 7.4): 2.6549208
• Log P: 2.6549437
• 摩尔折射率: 69.5858 cm^3
• 极化性: 26.157923 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.17

产品相关信息

• 纯度: 95%