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

• ChemBase编号: 789246
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-13-17(20(27)23-14(2)22-13)10-19(26)24-16-7-5-9-25(12-16)11-15-6-3-4-8-18(15)21/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,24,26)(H,22,23,27)
• InChIKey: XXAWQMAJSLFFBA-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-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.222472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8214757
• LogD (pH = 7.4): 0.7196287
• Log P: 0.87891227
• 摩尔折射率: 102.5705 cm^3
• 极化性: 38.757057 Å^3
• 极化表面积: 73.8 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: 1.3
• LOG S: -3.03
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5