N-[2-(2-fluorophenoxy)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 761633
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C15H16FN3O2/c1-10-12(9-18-11(2)19-10)15(20)17-7-8-21-14-6-4-3-5-13(14)16/h3-6,9H,7-8H2,1-2H3,(H,17,20)
• InChIKey: QYSRUVDYSWVQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.579393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5140648
• LogD (pH = 7.4): 1.5143206
• Log P: 1.5143242
• 摩尔折射率: 76.6819 cm^3
• 极化性: 28.57372 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 1.51
• LOG S: -2.6
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5