N-benzyl-2-(4-fluorophenoxymethyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 606312
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(C(=O)N(Cc2ccccc2)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H18FN3O3/c1-24(12-14-5-3-2-4-6-14)20(26)17-11-22-18(23-19(17)25)13-27-16-9-7-15(21)8-10-16/h2-11H,12-13H2,1H3,(H,22,23,25)
• InChIKey: KKINHIJBBYNTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(4-fluorophenoxymethyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-2-(4-fluorophenoxymethyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: N-benzyl-2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.565879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.161441
• LogD (pH = 7.4): 4.1611567
• Log P: 4.1614447
• 摩尔折射率: 99.304 cm^3
• 极化性: 37.060326 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6