2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 768577
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O3/c1-11-16(19(27)22-12(2)21-11)8-17(25)23-15-7-18(26)24(10-15)9-13-4-3-5-14(20)6-13/h3-6,15H,7-10H2,1-2H3,(H,23,25)(H,21,22,27)
• InChIKey: LTEKUHWYGBLSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25966495
• LogD (pH = 7.4): -0.26539007
• Log P: -0.25957766
• 摩尔折射率: 97.441 cm^3
• 极化性: 36.663765 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 0.1
• LOG S: -3.31
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5