1-(2,2-dimethylpropyl)-4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 412451
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)c2ccccc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-14-10-17(23-19(21-14)15-8-6-5-7-9-15)22-16-11-18(25)24(12-16)13-20(2,3)4/h5-10,16H,11-13H2,1-4H3,(H,21,22,23)
• InChIKey: KCNOEPIXHVOCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.614105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8977
• LogD (pH = 7.4): 3.6908429
• Log P: 3.7212305
• 摩尔折射率: 111.4753 cm^3
• 极化性: 38.772617 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5