2-(ethylamino)-N-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 664784
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(c1ccc(cc1)F)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C15H17FN4O/c1-3-17-15-18-8-12(9-19-15)14(21)20-10(2)11-4-6-13(16)7-5-11/h4-10H,3H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: GKGZLZOFMLDGHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.802705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9160846
• LogD (pH = 7.4): 1.9161727
• Log P: 1.916174
• 摩尔折射率: 80.8336 cm^3
• 极化性: 29.1607 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.91
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5