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

• ChemBase编号: 764670
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C21H18FN5O/c1-14(18-9-10-23-13-24-18)26(2)21(28)16-5-8-20-25-19(12-27(20)11-16)15-3-6-17(22)7-4-15/h3-14H,1-2H3
• InChIKey: QBYXBAUWTYSFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.496406
• LogD (pH = 7.4): 2.6815171
• Log P: 2.6845183
• 摩尔折射率: 105.0374 cm^3
• 极化性: 40.042797 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.74
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4