ethyl 3,5-dimethyl-4-[3-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate

• ChemBase编号: 529414
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCCC(C1)c1nc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C20H26N4O4/c1-5-28-20(27)18-11(2)17(12(3)21-18)19(26)24-8-6-7-14(10-24)15-9-16(25)23-13(4)22-15/h9,14,21H,5-8,10H2,1-4H3,(H,22,23,25)
• InChIKey: JCEVYVJSNSGWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-[3-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-{[3-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]carbonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.280688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0192888
• LogD (pH = 7.4): 1.0143381
• Log P: 1.019366
• 摩尔折射率: 107.1333 cm^3
• 极化性: 39.38297 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.97
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 5