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

• ChemBase编号: 555102
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)CC(Nc2nc(c(cn2)C)CC)C1)CCc1ccc(F)cc1
• Canonical SMILES: CCc1nc(ncc1C)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-3-17-13(2)11-21-19(23-17)22-16-10-18(25)24(12-16)9-8-14-4-6-15(20)7-5-14/h4-7,11,16H,3,8-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: OTQOCCLZFWAIAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0261965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9339902
• LogD (pH = 7.4): 2.9459562
• Log P: 2.946111
• 摩尔折射率: 96.8065 cm^3
• 极化性: 35.839718 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: 3.14
• LOG S: -4.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6