N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 358886
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C18H19FN4O2/c1-4-25-15-7-6-13(10-14(15)19)11(2)21-17(24)16-12(3)22-18-20-8-5-9-23(16)18/h5-11H,4H2,1-3H3,(H,21,24)
• InChIKey: AWRWDUKYVGTVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.876679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4157915
• LogD (pH = 7.4): 1.4158683
• Log P: 1.4158694
• 摩尔折射率: 93.6933 cm^3
• 极化性: 34.3503 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5