ethyl 1-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 785394
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: c1(c(=O)c(cn(c1)Cc1[nH]c(=O)cc(n1)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2nc(C)cc(=O)[nH]2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C20H19N3O5/c1-3-27-20(26)15-10-23(12-17-21-13(2)9-18(24)22-17)11-16(19(15)25)28-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,21,22,24)
• InChIKey: GJXWJHVBJMPCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.106375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9313225
• LogD (pH = 7.4): 1.9239404
• Log P: 1.9314239
• 摩尔折射率: 103.3401 cm^3
• 极化性: 38.558918 Å^3
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.05
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7