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

• ChemBase编号: 580480
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: N(C(=O)c1cnc(nc1)NCC)[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H15F3N4O/c1-2-19-14-20-8-11(9-21-14)13(23)22-12(15(16,17)18)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3,(H,22,23)(H,19,20,21)/t12-/m1/s1
• InChIKey: MFQCTIQHNSXEGU-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3716717
• LogD (pH = 7.4): 2.371759
• Log P: 2.3717604
• 摩尔折射率: 81.3187 cm^3
• 极化性: 28.802393 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.91
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6