N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 700565
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(nc(c1)CNC(=O)CN1CCN(c3ncccn3)CC1)ccc(c2)C
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H23N7O/c1-15-3-4-17-23-16(13-26(17)12-15)11-22-18(27)14-24-7-9-25(10-8-24)19-20-5-2-6-21-19/h2-6,12-13H,7-11,14H2,1H3,(H,22,27)
• InChIKey: GTHASRWXPGUSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.406045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36613965
• LogD (pH = 7.4): 0.64806354
• Log P: 0.68407166
• 摩尔折射率: 104.9605 cm^3
• 极化性: 38.89596 Å^3
• 极化表面积: 78.66 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.4
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 5