N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 783708
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C20H23FN4O/c1-13-8-5-6-10-15(13)16(24(3)4)12-22-20(26)18-19(21)25-14(2)9-7-11-17(25)23-18/h5-11,16H,12H2,1-4H3,(H,22,26)
• InChIKey: IOVNIEXSJOAWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.569808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.034480974
• LogD (pH = 7.4): 1.8053113
• Log P: 2.7670496
• 摩尔折射率: 102.2032 cm^3
• 极化性: 37.796173 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.42
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5