N-benzyl-3-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 466396
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1nc2n(c1F)c(C)ccc2)Cc1ccccc1)C
• InChI: InChI=1S/C20H22FN3O2/c1-14(13-25)11-23(12-16-8-4-3-5-9-16)20(26)18-19(21)24-15(2)7-6-10-17(24)22-18/h3-10,14,25H,11-13H2,1-2H3
• InChIKey: HKPBCHLBRIATOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4394245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2479937
• LogD (pH = 7.4): 2.2480729
• Log P: 2.248074
• 摩尔折射率: 99.9435 cm^3
• 极化性: 36.982143 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.43
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6