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

• ChemBase编号: 188251
• 分子式: C17H16N6O5
• 平均质量: 384.34614
• 单一同位素质量: 384.11821764
• SMILES: n1(c2c(c(=O)n(c1=O)C)cc(c(n2)N)C(=O)N/N=C/c1cc(c(cc1)O)O)C
• Canonical SMILES: O=C(c1cc2c(=O)n(C)c(=O)n(c2nc1N)C)N/N=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C17H16N6O5/c1-22-14-10(16(27)23(2)17(22)28)6-9(13(18)20-14)15(26)21-19-7-8-3-4-11(24)12(25)5-8/h3-7,24-25H,1-2H3,(H2,18,20)(H,21,26)/b19-7+
• InChIKey: WBHRQDHDSQSPEM-FBCYGCLPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244161
• PubChem CID: 6081431

理论计算性质

• Acid pKa: 8.872162
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.0095342
• LogD (pH = 7.4): 0.9956987
• Log P: 1.0097647
• 摩尔折射率: 101.0985 cm^3
• 极化性: 35.790176 Å^3
• 极化表面积: 161.45 Å^2
• 可自由旋转的化学键: 3
• 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