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

• ChemBase编号: 485571
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cc(n1)C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-11-8-12(2)20-14(19-11)6-7-18-16(23)13-9-15(22)21(10-13)17(3,4)5/h8,13H,6-7,9-10H2,1-5H3,(H,18,23)
• InChIKey: UWYZAHJBPHWXBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.025803 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
• Acid pKa: 15.427694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29820943
• LogD (pH = 7.4): 0.29896152
• Log P: 0.29897115
• 摩尔折射率: 88.435 cm^3

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.83