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

• ChemBase编号: 609972
• 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(nc1)C)CC(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c1-12-21-10-14(19(27)22-12)8-17(25)23-16-9-18(26)24(11-16)7-6-13-2-4-15(20)5-3-13/h2-5,10,16H,6-9,11H2,1H3,(H,23,25)(H,21,22,27)
• InChIKey: VQDJMAPCVVBUCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17308605
• LogD (pH = 7.4): -0.17856808
• Log P: -0.17298916
• 摩尔折射率: 96.3769 cm^3
• 极化性: 36.665745 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6