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

• ChemBase编号: 532406
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)CCC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCCc1nc(NC2CC(=O)N(C2)Cc2cccc(c2)F)cc(n1)C
• InChI: InChI=1S/C19H23FN4O/c1-3-5-17-21-13(2)8-18(23-17)22-16-10-19(25)24(12-16)11-14-6-4-7-15(20)9-14/h4,6-9,16H,3,5,10-12H2,1-2H3,(H,21,22,23)
• InChIKey: PTHLENPEKCMPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.847164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7985381
• LogD (pH = 7.4): 3.0479772
• Log P: 3.1618648
• 摩尔折射率: 96.6032 cm^3
• 极化性: 35.83403 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: 2.96
• LOG S: -4.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6