1-[2-(4-fluorophenyl)ethyl]-4-{[5-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 782526
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c(C(C)C)cncn1)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)Nc1ncncc1C(C)C
• InChI: InChI=1S/C19H23FN4O/c1-13(2)17-10-21-12-22-19(17)23-16-9-18(25)24(11-16)8-7-14-3-5-15(20)6-4-14/h3-6,10,12-13,16H,7-9,11H2,1-2H3,(H,21,22,23)
• InChIKey: MUOOAKINFNMLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-4-{[5-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-isopropylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-isopropylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.715748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.612371
• LogD (pH = 7.4): 2.7591991
• Log P: 2.761464
• 摩尔折射率: 97.1052 cm^3
• 极化性: 35.911926 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6