N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 535946
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)(C)C)C
• InChI: InChI=1S/C21H25FN4O/c1-21(2,14-25(3)4)13-23-20(27)16-7-10-19-24-18(12-26(19)11-16)15-5-8-17(22)9-6-15/h5-12H,13-14H2,1-4H3,(H,23,27)
• InChIKey: QPXTUYQMNMYKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.236142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46308327
• LogD (pH = 7.4): 1.1434557
• Log P: 3.0599227
• 摩尔折射率: 106.5359 cm^3
• 极化性: 41.135067 Å^3
• 极化表面积: 49.64 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: 2.51
• LOG S: -4.03
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6