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

• ChemBase编号: 502048
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c1(nc2n(c1CNCCc1c(Cl)cccc1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCc1ccccc1Cl)cccc2)C
• InChI: InChI=1S/C22H27ClN4O/c1-3-4-14-26(2)22(28)21-19(27-15-8-7-11-20(27)25-21)16-24-13-12-17-9-5-6-10-18(17)23/h5-11,15,24H,3-4,12-14,16H2,1-2H3
• InChIKey: OBDPLKSQEKDGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[2-(2-chlorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[2-(2-chlorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-({[2-(2-chlorophenyl)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): 0.9376203
• LogD (pH = 7.4): 2.5375443
• Log P: 3.8628201
• 摩尔折射率: 115.6077 cm^3
• 极化性: 43.76045 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: 3.78
• LOG S: -4.75
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7