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

• ChemBase编号: 455988
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(nc(ncc1CC)C)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4O/c1-3-15-11-21-13(2)22-19(15)23-17-10-18(25)24(12-17)9-8-14-4-6-16(20)7-5-14/h4-7,11,17H,3,8-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: DJNBVZOYXPPWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 58.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.13099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3689926
• LogD (pH = 7.4): 3.0627785
• Log P: 3.0862734
• 摩尔折射率: 97.181 cm^3
• 极化性: 35.837383 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6