5-[({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 182754
• 分子式: C19H17N7O5
• 平均质量: 423.38218
• 单一同位素质量: 423.12911668
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(NC=C2C(=O)N(C(=O)N(C2=O)C)C)cc1)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=CNc2ccc3c(c2)nc2c(n3)c(=O)n(c(=O)n2C)C)C1=O
• InChI: InChI=1S/C19H17N7O5/c1-23-14-13(17(29)26(4)18(23)30)21-11-6-5-9(7-12(11)22-14)20-8-10-15(27)24(2)19(31)25(3)16(10)28/h5-8,20H,1-4H3
• InChIKey: FSVYCVYICNMHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-[({1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl}amino)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164238664
• PubChem CID: 5661997

理论计算性质

• Acid pKa: 12.480858
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.36090985
• LogD (pH = 7.4): -0.360913
• Log P: -0.36090958
• 摩尔折射率: 107.1789 cm^3
• 极化性: 40.572487 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 2
• 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