N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 618847
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)CC(NC(=O)c2c(nc(nc2)C(C)C)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)19-22-9-17(13(3)23-19)20(27)24-16-8-18(26)25(11-16)10-14-4-6-15(21)7-5-14/h4-7,9,12,16H,8,10-11H2,1-3H3,(H,24,27)
• InChIKey: KTRYXIWMOOHDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6569395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1084425
• LogD (pH = 7.4): 2.108557
• Log P: 2.1085587
• 摩尔折射率: 100.0445 cm^3
• 极化性: 37.56904 Å^3
• 极化表面积: 75.19 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: 1.45
• LOG S: -3.14
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5