methyl 2-{3-amino-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl}acetate

• ChemBase编号: 252634
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c12c(sc3c2CCCC3)nc(nc1N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nc(N)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C13H15N3O2S/c1-18-10(17)6-9-15-12(14)11-7-4-2-3-5-8(7)19-13(11)16-9/h2-6H2,1H3,(H2,14,15,16)
• InChIKey: COOIKUWHKPOSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-5-yl}acetate
• IUPAC传统名: methyl 2-{3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-5-yl}acetate
• 别名: methyl (4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)acetate

登记号

• MDL号: MFCD08444447
• PubChem SID: 164308544
• PubChem CID: 16227344

理论计算性质

• Acid pKa: 19.447378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0733645
• LogD (pH = 7.4): 3.07516
• Log P: 3.075183
• 摩尔折射率: 74.1868 cm^3
• 极化性: 27.989555 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): 0.73

产品相关信息

• 纯度: 95%