2-ethyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]pyrimidine-5-carboxamide

• ChemBase编号: 846688
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: N(C(=O)c1cnc(nc1)CC)[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H14F3N3O/c1-2-12-19-8-11(9-20-12)14(22)21-13(15(16,17)18)10-6-4-3-5-7-10/h3-9,13H,2H2,1H3,(H,21,22)/t13-/m1/s1
• InChIKey: LPACBJNYRVEFDB-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.155562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9507015
• LogD (pH = 7.4): 2.9507132
• Log P: 2.9507139
• 摩尔折射率: 75.6816 cm^3
• 极化性: 27.560518 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.02
• LOG S: -4.04
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5