1-[(3-fluorophenyl)methyl]-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 348865
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2/c1-23-15-7-14(18-10-19-15)20-13-6-16(22)21(9-13)8-11-3-2-4-12(17)5-11/h2-5,7,10,13H,6,8-9H2,1H3,(H,18,19,20)
• InChIKey: ILSZZSUZDKXOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.60564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5783443
• LogD (pH = 7.4): 1.6633781
• Log P: 1.6645801
• 摩尔折射率: 84.9361 cm^3
• 极化性: 31.195284 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.03
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5