N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 348791
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H20FN5O/c20-15-6-4-14(5-7-15)17(24-9-1-2-10-24)12-22-18(26)16-13-25-11-3-8-21-19(25)23-16/h3-8,11,13,17H,1-2,9-10,12H2,(H,22,26)
• InChIKey: DMEOAPZQIUBHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.42836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.450738
• LogD (pH = 7.4): 1.2174188
• Log P: 1.6188457
• 摩尔折射率: 98.452 cm^3
• 极化性: 36.363796 Å^3
• 极化表面积: 62.53 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: 1.16
• LOG S: -2.77
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5