2-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 395859
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: c1(C(=O)NCCc2ccc(F)cc2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O/c1-2-14-18-9-12(10-19-14)15(20)17-8-7-11-3-5-13(16)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,17,20)
• InChIKey: BMGNYYMXSFSMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(4-fluorophenyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3640509
• LogD (pH = 7.4): 2.3640625
• Log P: 2.3640633
• 摩尔折射率: 75.5327 cm^3
• 极化性: 27.934044 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.67
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5