N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 537629
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H23N7O/c25-16(21-15-12-20-14-4-1-2-7-24(14)15)13-22-8-10-23(11-9-22)17-18-5-3-6-19-17/h3,5-6,12H,1-2,4,7-11,13H2,(H,21,25)
• InChIKey: ZWSIOJUQCUCZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.429466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36203
• LogD (pH = 7.4): 0.55018544
• Log P: 0.5851035
• 摩尔折射率: 96.5507 cm^3
• 极化性: 35.638176 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.17
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4