1-[2-(4-methoxyphenyl)ethyl]-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 857637
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)CCC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCCc1nc(NC2CC(=O)N(C2)CCc2ccc(cc2)OC)cc(n1)C
• InChI: InChI=1S/C21H28N4O2/c1-4-5-19-22-15(2)12-20(24-19)23-17-13-21(26)25(14-17)11-10-16-6-8-18(27-3)9-7-16/h6-9,12,17H,4-5,10-11,13-14H2,1-3H3,(H,22,23,24)
• InChIKey: NOIDIYJHLQSPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.848053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7342469
• LogD (pH = 7.4): 2.9792826
• Log P: 3.0931094
• 摩尔折射率: 107.605 cm^3
• 极化性: 40.52527 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.74
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8