1-(2,2-dimethylpropyl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 589352
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CCC)C)C1)CC(C)(C)C
• Canonical SMILES: CCCc1cnc(nc1NC1CC(=O)N(C1)CC(C)(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-6-7-13-9-18-12(2)19-16(13)20-14-8-15(22)21(10-14)11-17(3,4)5/h9,14H,6-8,10-11H2,1-5H3,(H,18,19,20)
• InChIKey: BPBYPERSSKPVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.10601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3056817
• LogD (pH = 7.4): 2.9943755
• Log P: 3.0174484
• 摩尔折射率: 90.3403 cm^3
• 极化性: 33.939877 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6