2-(4-fluorophenoxymethyl)-4-hydroxy-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 785541
• 分子式: C19H20FN5O3
• 平均质量: 385.3922032
• 单一同位素质量: 385.15501775
• SMILES: c1(c(nc(nc1)COc1ccc(F)cc1)O)C(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NCc1nccn1C(C)C
• InChI: InChI=1S/C19H20FN5O3/c1-12(2)25-8-7-21-17(25)10-23-18(26)15-9-22-16(24-19(15)27)11-28-14-5-3-13(20)4-6-14/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: WXJBROIOAPIQTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.564412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.388451
• LogD (pH = 7.4): 2.9153967
• Log P: 2.9321828
• 摩尔折射率: 100.7532 cm^3
• 极化性: 37.544353 Å^3
• 极化表面积: 102.16 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: 2
• Log P: 1.83
• LOG S: -3.57
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7