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

• ChemBase编号: 838730
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: c1(C(=O)NC(c2ncc[nH]2)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C17H16FN5O3/c1-10(15-19-6-7-20-15)22-16(24)13-8-21-14(23-17(13)25)9-26-12-4-2-11(18)3-5-12/h2-8,10H,9H2,1H3,(H,19,20)(H,22,24)(H,21,23,25)
• InChIKey: JKTGXCZRCLIZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.561412
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8390666
• LogD (pH = 7.4): 2.4383237
• Log P: 2.4608133
• 摩尔折射率: 91.183 cm^3
• 极化性: 33.969044 Å^3
• 极化表面积: 113.02 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: 6
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6