N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 453974
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(=O)[nH]c(nc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12-21-10-15(20(27)22-12)8-18(25)23-16-9-19(26)24(11-16)17-6-13-4-2-3-5-14(13)7-17/h2-5,10,16-17H,6-9,11H2,1H3,(H,23,25)(H,21,22,27)
• InChIKey: JXQAKWNPUHLWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21612725
• LogD (pH = 7.4): -0.22161436
• Log P: -0.21603553
• 摩尔折射率: 99.1403 cm^3
• 极化性: 38.057648 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.24
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4