2-(4-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 842926
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C20H21FN4O2/c21-17-4-1-15(2-5-17)18-14-25-13-16(3-6-19(25)23-18)20(26)22-7-8-24-9-11-27-12-10-24/h1-6,13-14H,7-12H2,(H,22,26)
• InChIKey: QYSITENGZBVPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0352939
• LogD (pH = 7.4): 1.7903066
• Log P: 1.8097875
• 摩尔折射率: 101.9857 cm^3
• 极化性: 39.259148 Å^3
• 极化表面积: 58.87 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: 1.01
• LOG S: -2.75
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5