1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 794652
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c([nH]cn1)CCN(C(=O)CN1CCN(c3ncccn3)CC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H21N7O/c24-15(23-5-2-13-14(10-23)20-12-19-13)11-21-6-8-22(9-7-21)16-17-3-1-4-18-16/h1,3-4,12H,2,5-11H2,(H,19,20)
• InChIKey: YIONSDQRMPKMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 5-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9014143
• LogD (pH = 7.4): -0.8115034
• Log P: -0.7792591
• 摩尔折射率: 91.1899 cm^3
• 极化性: 33.96213 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3