7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene-3-thione

• ChemBase编号: 235721
• 分子式: C9H8N4S
• 平均质量: 204.25162
• 单一同位素质量: 204.04696728
• SMILES: c12n(c(=S)[nH]n2)c2c(n1C)cccc2
• Canonical SMILES: Cn1c2n[nH]c(=S)n2c2c1cccc2
• InChI: InChI=1S/C9H8N4S/c1-12-6-4-2-3-5-7(6)13-8(12)10-11-9(13)14/h2-5H,1H3,(H,11,14)
• InChIKey: KKRXWMLLDAIWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• IUPAC传统名: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• 别名: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),5,9,11-tetraene-3-thione

登记号

• MDL号: MFCD00196223
• PubChem SID: 164291631
• PubChem CID: 703960

理论计算性质

• Acid pKa: 7.72376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1637814
• LogD (pH = 7.4): 2.0136633
• Log P: 2.1676981
• 摩尔折射率: 59.1394 cm^3
• 极化性: 21.96032 Å^3
• 极化表面积: 30.87 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: 270 - 272°C
• 疏水性(logP): 0.434

产品相关信息

• 纯度: 95%