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

• ChemBase编号: 489590
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)CC)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-2-20-23-11-17(12-24-20)22(28)25-18-10-21(27)26(14-18)13-16-8-5-7-15-6-3-4-9-19(15)16/h3-9,11-12,18H,2,10,13-14H2,1H3,(H,25,28)
• InChIKey: DJCMXVGQOCRTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.285244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.225056
• LogD (pH = 7.4): 2.2250679
• Log P: 2.2250686
• 摩尔折射率: 107.1123 cm^3
• 极化性: 41.76305 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5