N-ethyl-2-(4-fluorophenoxymethyl)-4-hydroxy-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 732280
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(C(=O)N(Cc2ncccc2)CC)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)COc1ccc(cc1)F)Cc1ccccn1
• InChI: InChI=1S/C20H19FN4O3/c1-2-25(12-15-5-3-4-10-22-15)20(27)17-11-23-18(24-19(17)26)13-28-16-8-6-14(21)7-9-16/h3-11H,2,12-13H2,1H3,(H,23,24,26)
• InChIKey: ZBKZOVUTZNXWGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.561751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4187875
• LogD (pH = 7.4): 3.436049
• Log P: 3.4365723
• 摩尔折射率: 101.3735 cm^3
• 极化性: 38.0275 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.73
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7