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

• ChemBase编号: 788107
• 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)CCC)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: CCCc1cc(NC2CC(=O)N(C2)Cc2ccc(cc2)F)nc(n1)C
• InChI: InChI=1S/C19H23FN4O/c1-3-4-16-9-18(22-13(2)21-16)23-17-10-19(25)24(12-17)11-14-5-7-15(20)8-6-14/h5-9,17H,3-4,10-12H2,1-2H3,(H,21,22,23)
• InChIKey: NKRBHBAFONDTKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.844303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7931509
• LogD (pH = 7.4): 3.0465696
• Log P: 3.1618648
• 摩尔折射率: 96.6032 cm^3
• 极化性: 35.833942 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