2-(ethylamino)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

• ChemBase编号: 454744
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)NCC(c2c(F)cccc2)O)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1ccccc1F)O
• InChI: InChI=1S/C15H17FN4O2/c1-2-17-15-19-7-10(8-20-15)14(22)18-9-13(21)11-5-3-4-6-12(11)16/h3-8,13,21H,2,9H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: HLPUQLLRKVVEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.407259
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.86917424
• LogD (pH = 7.4): 0.8692625
• Log P: 0.869264
• 摩尔折射率: 82.3773 cm^3
• 极化性: 29.82026 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 0.61
• LOG S: -1.94
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6