2-(ethylamino)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 681710
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: C(Oc1cc(CNC(=O)c2cnc(nc2)NCC)ccc1)(F)(F)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c1-2-19-14-21-8-11(9-22-14)13(23)20-7-10-4-3-5-12(6-10)24-15(16,17)18/h3-6,8-9H,2,7H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: QBXMMSTYXWUDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[3-(trifluoromethoxy)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.667287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.787919
• LogD (pH = 7.4): 2.7880073
• Log P: 2.7880087
• 摩尔折射率: 79.2687 cm^3
• 极化性: 29.558607 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 2.43
• LOG S: -3.76
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7