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

• ChemBase编号: 373209
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCOC)c1cnc(nc1)CC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)CC)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-3-16-19-10-14(11-20-16)17(22)21(8-9-23-2)12-13-6-4-5-7-15(13)18/h4-7,10-11H,3,8-9,12H2,1-2H3
• InChIKey: FSMBDSDJSUEWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2062726
• LogD (pH = 7.4): 2.2062848
• Log P: 2.2062848
• 摩尔折射率: 86.7179 cm^3
• 极化性: 32.321384 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7