(E)-N,N-dimethyl-N'-{1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}methanimidamide

• ChemBase编号: 188248
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(/N=C/N(C)C)c(c1)C)C
• Canonical SMILES: CN(/C=N/c1cc2nc3n(C)c(=O)n(c(=O)c3nc2cc1C)C)C
• InChI: InChI=1S/C16H18N6O2/c1-9-6-11-12(7-10(9)17-8-20(2)3)19-14-13(18-11)15(23)22(5)16(24)21(14)4/h6-8H,1-5H3/b17-8+
• InChIKey: JXLHNKRVUZGAGU-CAOOACKPSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N,N-dimethyl-N'-{1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}methanimidamide
• IUPAC传统名: (E)-N,N-dimethyl-N'-{1,3,7-trimethyl-2,4-dioxobenzo[g]pteridin-8-yl}methanimidamide

登记号

• PubChem SID: 164244158
• PubChem CID: 3706774

理论计算性质

• 极化性: 34.03703 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5022649
• LogD (pH = 7.4): 0.13530657
• Log P: 1.2605294
• 摩尔折射率: 91.0182 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds