N'-[(1E)-(3,4-dimethoxyphenyl)methylidene]-1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carbohydrazide

• ChemBase编号: 188219
• 分子式: C20H21N5O5
• 平均质量: 411.41124
• 单一同位素质量: 411.1542688
• SMILES: n1(c(=O)n(c(=O)c2c1nc(c(c2)C(=O)N/N=C/c1cc(c(cc1)OC)OC)C)C)C
• Canonical SMILES: COc1cc(/C=N/NC(=O)c2cc3c(=O)n(C)c(=O)n(c3nc2C)C)ccc1OC
• InChI: InChI=1S/C20H21N5O5/c1-11-13(9-14-17(22-11)24(2)20(28)25(3)19(14)27)18(26)23-21-10-12-6-7-15(29-4)16(8-12)30-5/h6-10H,1-5H3,(H,23,26)/b21-10+
• InChIKey: KUGOECPWIKWOCO-UFFVCSGVSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(3,4-dimethoxyphenyl)methylidene]-1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carbohydrazide
• IUPAC传统名: N'-[(1E)-(3,4-dimethoxyphenyl)methylidene]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide

登记号

• PubChem SID: 164244129
• PubChem CID: 6875433

理论计算性质

• Acid pKa: 9.560362
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0173324
• LogD (pH = 7.4): 1.0147415
• Log P: 1.0173913
• 摩尔折射率: 109.6407 cm^3
• 极化性: 40.16091 Å^3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 5
• 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