N-{2-[(2-ethylpyrimidin-5-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase编号: 556693
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(C(=O)NCCNC(=O)c2ccc(cc2)F)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O2/c1-2-14-20-9-12(10-21-14)16(23)19-8-7-18-15(22)11-3-5-13(17)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,18,22)(H,19,23)
• InChIKey: OQYWPEAPRPXRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-ethylpyrimidin-5-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(2-ethylpyrimidin-5-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: 2-ethyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.173672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1718972
• LogD (pH = 7.4): 1.1719091
• Log P: 1.1719099
• 摩尔折射率: 84.2292 cm^3
• 极化性: 30.830688 Å^3
• 极化表面积: 83.98 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: 1.34
• LOG S: -2.65
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6