4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 498628
• 分子式: C12H10F3N3O3
• 平均质量: 301.2213096
• 单一同位素质量: 301.06742586
• SMILES: C(NC(=O)c1c(nc(nc1)C)O)(C(F)(F)F)c1occc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C12H10F3N3O3/c1-6-16-5-7(10(19)17-6)11(20)18-9(12(13,14)15)8-3-2-4-21-8/h2-5,9H,1H3,(H,18,20)(H,16,17,19)
• InChIKey: KIZJNMQZLMYMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.925671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.354259
• LogD (pH = 7.4): 2.354139
• Log P: 2.3542645
• 摩尔折射率: 65.74 cm^3
• 极化性: 23.561237 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.04
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4