6,6-dimethyl-2H,3H,4H,6H,7H-[1,3,5]triazino[2,1-a]isoquinoline-2,4-dione

• ChemBase编号: 189768
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: n12c(nc(=O)[nH]c1=O)c1c(CC2(C)C)cccc1
• Canonical SMILES: O=c1[nH]c(=O)n2c(n1)c1ccccc1CC2(C)C
• InChI: InChI=1S/C13H13N3O2/c1-13(2)7-8-5-3-4-6-9(8)10-14-11(17)15-12(18)16(10)13/h3-6H,7H2,1-2H3,(H,15,17,18)
• InChIKey: ZNWUQLKQBLAZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-2H,3H,4H,6H,7H-[1,3,5]triazino[2,1-a]isoquinoline-2,4-dione
• IUPAC传统名: 6,6-dimethyl-3H,7H-[1,3,5]triazino[2,1-a]isoquinoline-2,4-dione

登记号

• PubChem SID: 164245678
• PubChem CID: 818749

理论计算性质

• Acid pKa: 7.170603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6651139
• LogD (pH = 7.4): 1.2517998
• Log P: 1.6741828
• 摩尔折射率: 65.842 cm^3
• 极化性: 24.909266 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds