N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 779092
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(nc(c1)O)C)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C16H24N4O3/c1-10(2)8-20-9-12(6-15(20)22)16(23)17-5-4-13-7-14(21)19-11(3)18-13/h7,10,12H,4-6,8-9H2,1-3H3,(H,17,23)(H,18,19,21)
• InChIKey: NDLULEDPWZXUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.00845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7538292
• LogD (pH = 7.4): 0.7538317
• Log P: 0.7538423
• 摩尔折射率: 86.0765 cm^3
• 极化性: 32.903748 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6