N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 518586
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(nc2n(c1CNCCc1ccc(F)cc1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCc1ccc(cc1)F)cccc2)C
• InChI: InChI=1S/C22H27FN4O/c1-3-4-14-26(2)22(28)21-19(27-15-6-5-7-20(27)25-21)16-24-13-12-17-8-10-18(23)11-9-17/h5-11,15,24H,3-4,12-14,16H2,1-2H3
• InChIKey: ZEMSFBHHOTWIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43303213
• LogD (pH = 7.4): 1.9933091
• Log P: 3.4014773
• 摩尔折射率: 111.0193 cm^3
• 极化性: 41.55024 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.56
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7