N-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 461268
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(=O)n(CC(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)cccn1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)Cn1cccnc1=O)Cc1cccnc1
• InChI: InChI=1S/C20H19FN4O2/c21-18-6-4-16(5-7-18)8-12-24(14-17-3-1-9-22-13-17)19(26)15-25-11-2-10-23-20(25)27/h1-7,9-11,13H,8,12,14-15H2
• InChIKey: LLUOYLTVKROSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.187065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2860255
• LogD (pH = 7.4): 1.3572898
• Log P: 1.3582994
• 摩尔折射率: 99.7154 cm^3
• 极化性: 37.44835 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.51
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7