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

• ChemBase编号: 817524
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C20H21FN4O/c21-17-6-3-15(4-7-17)18-14-25-13-16(5-8-19(25)23-18)20(26)22-9-12-24-10-1-2-11-24/h3-8,13-14H,1-2,9-12H2,(H,22,26)
• InChIKey: YEZIBBFPNLOLHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.226507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45079157
• LogD (pH = 7.4): 1.474455
• Log P: 2.4340854
• 摩尔折射率: 100.4522 cm^3
• 极化性: 38.562428 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: 2.1
• LOG S: -3.56
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5