N-ethyl-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 863581
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(nc(nc1)c1ccccc1)O)C(=O)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccccc1)CCOc1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-3-25(12-13-28-18-11-7-8-16(2)14-18)22(27)19-15-23-20(24-21(19)26)17-9-5-4-6-10-17/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,24,26)
• InChIKey: ZYKZUQCHDQPTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]-2-phenylpyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.781768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.092064
• LogD (pH = 7.4): 5.0918922
• Log P: 5.0920677
• 摩尔折射率: 119.6416 cm^3
• 极化性: 41.66115 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.89
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7