N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 774139
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C(=O)(c1cnc(nc1)CC)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1cnc(nc1)CC)C
• InChI: InChI=1S/C17H20FN3O2/c1-4-16-19-9-13(10-20-16)17(22)21-11(3)12-6-7-15(23-5-2)14(18)8-12/h6-11H,4-5H2,1-3H3,(H,21,22)
• InChIKey: VOYDQJZKAFZOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.277584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6539457
• LogD (pH = 7.4): 2.6539576
• Log P: 2.6539583
• 摩尔折射率: 86.4083 cm^3
• 极化性: 32.305214 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.55
• LOG S: -3.69
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6