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

• ChemBase编号: 453420
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cc(n1)C)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H26N4O2/c1-12-9-13(2)21-16(20-12)7-8-19-18(24)14-10-17(23)22(11-14)15-5-3-4-6-15/h9,14-15H,3-8,10-11H2,1-2H3,(H,19,24)
• InChIKey: PLYQBTGDBMXSDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65925205
• LogD (pH = 7.4): 0.6600046
• Log P: 0.6600142
• 摩尔折射率: 91.0426 cm^3
• 极化性: 35.14105 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: 0.63
• LOG S: -2.15
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5