1-(3-methylphenyl)-4-[(trimethylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 386840
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2C)C)C)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)Nc1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H22N4O/c1-11-6-5-7-16(8-11)22-10-15(9-17(22)23)21-18-12(2)13(3)19-14(4)20-18/h5-8,15H,9-10H2,1-4H3,(H,19,20,21)
• InChIKey: BGPJPCVASCIQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-4-[(trimethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(3-methylphenyl)-4-[(trimethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(3-methylphenyl)-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.665941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5262462
• LogD (pH = 7.4): 2.7624576
• Log P: 2.8710337
• 摩尔折射率: 92.4063 cm^3
• 极化性: 34.15881 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3