4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 26513
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c12c(nc(n(c1=O)N)C)sc1c2CCCCC1
• Canonical SMILES: Nn1c(C)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C12H15N3OS/c1-7-14-11-10(12(16)15(7)13)8-5-3-2-4-6-9(8)17-11/h2-6,13H2,1H3
• InChIKey: UXBLDQMSOWQULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one; 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one; 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one; 3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

登记号

• CAS号: 120354-22-5
• MDL号: MFCD01734439
• PubChem SID: 160989820
• PubChem CID: 2168926

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4515665
• LogD (pH = 7.4): 2.4526513
• Log P: 2.452665
• 摩尔折射率: 70.161 cm^3
• 极化性: 25.2764 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 201°C
• 疏水性(logP): 2.906

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%