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

• ChemBase编号: 697655
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CC)N)C1)c1ccc(cc1)F
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)c1ccc(cc1)F)N
• InChI: InChI=1S/C16H18FN5O/c1-2-10-8-19-16(18)21-15(10)20-12-7-14(23)22(9-12)13-5-3-11(17)4-6-13/h3-6,8,12H,2,7,9H2,1H3,(H3,18,19,20,21)
• InChIKey: XIEYBAQIMWPHHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.540073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71816635
• LogD (pH = 7.4): 1.7925148
• Log P: 1.9691293
• 摩尔折射率: 87.613 cm^3
• 极化性: 31.552734 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.48
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4