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

• ChemBase编号: 318735
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H18FN5O/c1-13-9-14(2)25-19(24-13)10-23-21(28)16-5-8-20-26-18(12-27(20)11-16)15-3-6-17(22)7-4-15/h3-9,11-12H,10H2,1-2H3,(H,23,28)
• InChIKey: BLBLYHJMDIGKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.619526
• LogD (pH = 7.4): 2.8098977
• Log P: 2.8129888
• 摩尔折射率: 104.8627 cm^3
• 极化性: 39.889427 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4