3-[5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 393350
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C1COCCC1
• Canonical SMILES: C1CCC(CO1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C16H20N4O/c1-3-12(9-17-6-1)16-18-14-5-7-20(10-15(14)19-16)13-4-2-8-21-11-13/h1,3,6,9,13H,2,4-5,7-8,10-11H2,(H,18,19)
• InChIKey: QNQNEQRLUKNGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• IUPAC传统名: 3-[5-(oxan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• 别名: 2-pyridin-3-yl-5-(tetrahydro-2H-pyran-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.965892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8803258
• LogD (pH = 7.4): 0.61585546
• Log P: 0.83451945
• 摩尔折射率: 91.5302 cm^3
• 极化性: 31.924486 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.01
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2