4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 618882
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)CC(Nc2nc(cc(n2)C)C)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-11-8-12(2)19-17(18-11)20-13-9-16(22)21(10-13)14-6-4-5-7-15(14)23-3/h4-8,13H,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: GSLFWKCVWOWUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.60582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0521814
• LogD (pH = 7.4): 1.2056102
• Log P: 1.2079748
• 摩尔折射率: 88.3867 cm^3
• 极化性: 33.16065 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4