1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 395824
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)CC(Nc2ncncc2CCC)C1)CCc1ccc(F)cc1
• Canonical SMILES: CCCc1cncnc1NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-3-15-11-21-13-22-19(15)23-17-10-18(25)24(12-17)9-8-14-4-6-16(20)7-5-14/h4-7,11,13,17H,2-3,8-10,12H2,1H3,(H,21,22,23)
• InChIKey: HCOVZVWVQJCWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.81456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7596765
• LogD (pH = 7.4): 2.9165604
• Log P: 2.9190137
• 摩尔折射率: 97.1576 cm^3
• 极化性: 35.912464 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7