4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 786469
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)CC(Nc2c(c(ncn2)C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)Nc1ncnc(c1C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-12(2)18-10-19-17(11)20-13-8-16(22)21(9-13)14-4-6-15(23-3)7-5-14/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: QFPMZHFJCWBBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• 别名: 4-[(5,6-dimethylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.604334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9829738
• LogD (pH = 7.4): 1.4927932
• Log P: 1.5056975
• 摩尔折射率: 89.2039 cm^3
• 极化性: 33.156082 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: 1.95
• LOG S: -2.46
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4