2-ethyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide

• ChemBase编号: 372356
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N(C(=O)c1cnc(nc1)CC)[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-2-18-22-13-17(14-23-18)21(26)24-19(15-9-5-3-6-10-15)20(25)16-11-7-4-8-12-16/h3-14,19-20,25H,2H2,1H3,(H,24,26)/t19-,20+/m0/s1
• InChIKey: DFHJQKVLBGSZLF-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0980976
• LogD (pH = 7.4): 3.098109
• Log P: 3.09811
• 摩尔折射率: 100.8066 cm^3
• 极化性: 38.464226 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6