1-[(4-fluorophenyl)methyl]-4-{[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 783773
• 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)C(C)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)Nc1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C19H23FN4O/c1-12(2)19-21-13(3)8-17(23-19)22-16-9-18(25)24(11-16)10-14-4-6-15(20)7-5-14/h4-8,12,16H,9-11H2,1-3H3,(H,21,22,23)
• InChIKey: ZKZAIBNJKCOLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[(2-isopropyl-6-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[(2-isopropyl-6-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.822992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0366158
• LogD (pH = 7.4): 3.1925073
• Log P: 3.278287
• 摩尔折射率: 96.5767 cm^3
• 极化性: 35.833725 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5