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

• ChemBase编号: 458360
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N(CCOc2ccc(F)cc2)CC)c(nc(nc1)C)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-4-21(9-10-23-15-7-5-14(18)6-8-15)17(22)16-11-19-13(3)20-12(16)2/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: FAQRZPMQDYDGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.099442
• LogD (pH = 7.4): 2.0996919
• Log P: 2.0996952
• 摩尔折射率: 86.3272 cm^3
• 极化性: 32.235237 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.62
• LOG S: -3.75
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6