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

• ChemBase编号: 769151
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cc(n1)C)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H22N4O2/c1-10-7-11(2)19-14(18-10)5-6-17-16(22)12-8-15(21)20(9-12)13-3-4-13/h7,12-13H,3-6,8-9H2,1-2H3,(H,17,22)
• InChIKey: YVVFLDIZCXPFLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1812266
• LogD (pH = 7.4): -0.18047379
• Log P: -0.18046418
• 摩尔折射率: 81.8406 cm^3
• 极化性: 31.469975 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: -0.5
• LOG S: -2.29
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5