N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 858197
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H22N4O2/c1-4-19-9-12(8-14(19)20)15(21)16-6-5-13-17-10(2)7-11(3)18-13/h7,12H,4-6,8-9H2,1-3H3,(H,16,21)
• InChIKey: KMGHAVJYNMNMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.303802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26722655
• LogD (pH = 7.4): -0.26647362
• Log P: -0.26646402
• 摩尔折射率: 79.378 cm^3
• 极化性: 30.354235 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: -0.33
• LOG S: -2.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5