N-cyclohexyl-N-ethyl-2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 379111
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N(C2CCCCC2)CC)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)COc1ccc(cc1)F)C1CCCCC1
• InChI: InChI=1S/C20H24FN3O3/c1-2-24(15-6-4-3-5-7-15)20(26)17-12-22-18(23-19(17)25)13-27-16-10-8-14(21)9-11-16/h8-12,15H,2-7,13H2,1H3,(H,22,23,25)
• InChIKey: JJRHEGGGVDQBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-ethyl-2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-ethyl-2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: N-cyclohexyl-N-ethyl-2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.564182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4818854
• LogD (pH = 7.4): 4.4816003
• Log P: 4.4818892
• 摩尔折射率: 100.4542 cm^3
• 极化性: 37.806087 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: 2.99
• LOG S: -4.48
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6