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

• ChemBase编号: 849570
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-2-25-11-3-4-18(25)12-23-21(27)16-7-10-20-24-19(14-26(20)13-16)15-5-8-17(22)9-6-15/h5-10,13-14,18H,2-4,11-12H2,1H3,(H,23,27)
• InChIKey: GXEHWOAXAKUCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2225685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25066343
• LogD (pH = 7.4): 1.63711
• Log P: 2.8506603
• 摩尔折射率: 104.871 cm^3
• 极化性: 40.404606 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: 2.56
• LOG S: -4.06
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5