N-butyl-3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 784265
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)CCOC)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)CCOC)cccc2)C
• InChI: InChI=1S/C21H33N5O2/c1-4-5-9-23(2)21(27)20-18(26-10-7-6-8-19(26)22-20)17-25-13-11-24(12-14-25)15-16-28-3/h6-8,10H,4-5,9,11-17H2,1-3H3
• InChIKey: OSIJGMIKBFXPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85335326
• LogD (pH = 7.4): 0.87950385
• Log P: 1.4288331
• 摩尔折射率: 113.8236 cm^3
• 极化性: 43.08068 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -0.09
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6