4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 820193
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCc1ncnc(c1)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O/c1-2-15-9-17(21-12-20-15)22-16-10-18(24)23(11-16)8-7-13-3-5-14(19)6-4-13/h3-6,9,12,16H,2,7-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: VNQMIZKUDZUOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.509907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8355783
• LogD (pH = 7.4): 2.3358788
• Log P: 2.348361
• 摩尔折射率: 92.1328 cm^3
• 极化性: 34.07488 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: 2.66
• LOG S: -3.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6