2-(ethylamino)-N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 740433
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: C(c1cc(C(CNC(=O)c2cnc(nc2)NCC)O)ccc1)(F)(F)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N4O2/c1-2-20-15-22-7-11(8-23-15)14(25)21-9-13(24)10-4-3-5-12(6-10)16(17,18)19/h3-8,13,24H,2,9H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: KPKZOPKSANSRAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.516117
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6043208
• LogD (pH = 7.4): 1.6044091
• Log P: 1.6044105
• 摩尔折射率: 88.1346 cm^3
• 极化性: 31.296648 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7