2-ethyl-N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 555392
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)CC)C1)c1c(OC)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CC(=O)N(C1)c1ccccc1OC
• InChI: InChI=1S/C18H20N4O3/c1-3-16-19-9-12(10-20-16)18(24)21-13-8-17(23)22(11-13)14-6-4-5-7-15(14)25-2/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,21,24)
• InChIKey: NFYILOXVGAUULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.285041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.953837
• LogD (pH = 7.4): 0.95384884
• Log P: 0.9538495
• 摩尔折射率: 92.2903 cm^3
• 极化性: 34.961628 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 2.61
• LOG S: -3.91
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5