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

• ChemBase编号: 188351
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: n1(c(=O)n(c(=O)c2c1nc(c(c2)C(=O)N/N=C/c1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: O=C(c1cc2c(=O)n(C)c(=O)n(c2nc1C)C)N/N=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N6O3/c1-11-14(8-15-17(23-11)25(2)20(29)26(3)19(15)28)18(27)24-22-10-12-9-21-16-7-5-4-6-13(12)16/h4-10,21H,1-3H3,(H,24,27)/b22-10+
• InChIKey: FQPIVNCGHAPHRR-LSHDLFTRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244261
• PubChem CID: 6504937

理论计算性质

• Acid pKa: 9.558931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4314417
• LogD (pH = 7.4): 1.4288374
• Log P: 1.4314959
• 摩尔折射率: 107.8008 cm^3
• 极化性: 40.23329 Å^3
• 极化表面积: 110.76 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds