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

• ChemBase编号: 692974
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: C(Oc1c(CCNC(=O)c2cnc(nc2)NCC)cccc1)(F)(F)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-2-20-15-22-9-12(10-23-15)14(24)21-8-7-11-5-3-4-6-13(11)25-16(17,18)19/h3-6,9-10H,2,7-8H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: JCDDWLMEUYRCLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0765798
• LogD (pH = 7.4): 3.0766685
• Log P: 3.07667
• 摩尔折射率: 84.0237 cm^3
• 极化性: 31.369396 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.8
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8