1,3,7-trimethyl-2,4-dioxo-N'-[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carbohydrazide

• ChemBase编号: 188347
• 分子式: C19H16N6O4
• 平均质量: 392.36814
• 单一同位素质量: 392.12330302
• SMILES: n1(c(=O)n(c(=O)c2c1nc(c(c2)C(=O)N/N=C\1/C(=O)Nc2c1cccc2)C)C)C
• Canonical SMILES: O=C(c1cc2c(=O)n(C)c(=O)n(c2nc1C)C)N/N=C\1/C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H16N6O4/c1-9-11(8-12-15(20-9)24(2)19(29)25(3)18(12)28)16(26)23-22-14-10-6-4-5-7-13(10)21-17(14)27/h4-8H,1-3H3,(H,23,26)(H,21,22,27)
• InChIKey: OIFKJSBGSRCEFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244257
• PubChem CID: 6157438

理论计算性质

• Acid pKa: 9.360196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59847033
• LogD (pH = 7.4): 0.5942555
• Log P: 0.59852934
• 摩尔折射率: 104.5473 cm^3
• 极化性: 37.448498 Å^3
• 极化表面积: 124.07 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: Rare Derivatives of Natural Compounds