N-ethyl-2-(4-fluorophenoxymethyl)-4-hydroxy-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 329328
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CC)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)COc1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C22H22FN3O3/c1-3-26(13-16-7-5-4-6-15(16)2)22(28)19-12-24-20(25-21(19)27)14-29-18-10-8-17(23)9-11-18/h4-12H,3,13-14H2,1-2H3,(H,24,25,27)
• InChIKey: WQQTXNQOARHLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-fluorophenoxymethyl)-4-hydroxy-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-2-(4-fluorophenoxymethyl)-4-hydroxy-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-ethyl-2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-(2-methylbenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.563048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.011032
• LogD (pH = 7.4): 5.010746
• Log P: 5.011036
• 摩尔折射率: 109.0938 cm^3
• 极化性: 40.654285 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: 3.17
• LOG S: -4.79
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7