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

• ChemBase编号: 187994
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: n1(c(=O)n(c(=O)c2c1nc(c(c2)C(=O)N/N=C/c1ccc(cc1)OC)C)C)C
• Canonical SMILES: COc1ccc(cc1)/C=N/NC(=O)c1cc2c(=O)n(C)c(=O)n(c2nc1C)C
• InChI: InChI=1S/C19H19N5O4/c1-11-14(9-15-16(21-11)23(2)19(27)24(3)18(15)26)17(25)22-20-10-12-5-7-13(28-4)8-6-12/h5-10H,1-4H3,(H,22,25)/b20-10+
• InChIKey: BIQRKXLZZGLDER-KEBDBYFISA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(4-methoxyphenyl)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)-(4-methoxyphenyl)methylidene]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide

登记号

• PubChem SID: 164243904
• PubChem CID: 6875264

理论计算性质

• Acid pKa: 9.560491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1749957
• LogD (pH = 7.4): 1.1724135
• Log P: 1.1750627
• 摩尔折射率: 103.1775 cm^3
• 极化性: 37.610924 Å^3
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 4
• 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