5-[(4-ethylpiperazin-1-yl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 503102
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(nc(c1)CNC(=O)c1noc(c1)CN1CCN(CC1)CC)ccc(c2)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H26N6O2/c1-3-24-6-8-25(9-7-24)14-17-10-18(23-28-17)20(27)21-11-16-13-26-12-15(2)4-5-19(26)22-16/h4-5,10,12-13H,3,6-9,11,14H2,1-2H3,(H,21,27)
• InChIKey: YLWODYIOLKTZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.056022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0471299
• LogD (pH = 7.4): 0.39465788
• Log P: 0.9689533
• 摩尔折射率: 109.332 cm^3
• 极化性: 40.533924 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.99
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 6