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

• ChemBase编号: 709910
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(nc(ncc1CCC)C)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CCCc1cnc(nc1NC1CC(=O)N(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O/c1-3-4-16-12-22-14(2)23-20(16)24-18-11-19(26)25(13-18)10-9-15-5-7-17(21)8-6-15/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: JIGBEXIJRYQFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.106024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7967618
• LogD (pH = 7.4): 3.4834661
• Log P: 3.5065126
• 摩尔折射率: 101.782 cm^3
• 极化性: 37.67394 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: 3.47
• LOG S: -4.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7