2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 448222
• 分子式: C15H14FN7O3
• 平均质量: 359.3151632
• 单一同位素质量: 359.11421556
• SMILES: c1(nnn[nH]1)C(NC(=O)c1c(nc(nc1)COc1ccc(F)cc1)O)C
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H14FN7O3/c1-8(13-20-22-23-21-13)18-14(24)11-6-17-12(19-15(11)25)7-26-10-4-2-9(16)3-5-10/h2-6,8H,7H2,1H3,(H,18,24)(H,17,19,25)(H,20,21,22,23)
• InChIKey: AWNMEAHBDQEPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-[1-(1H-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.0460567
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.710966
• LogD (pH = 7.4): 0.38002762
• Log P: 1.924707
• 摩尔折射率: 90.4888 cm^3
• 极化性: 32.34406 Å^3
• 极化表面积: 138.8 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: 8
• 质子供体: 3
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 138.8 Å^2
• 可自由旋转的化学键: 6