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

• ChemBase编号: 821404
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C1COCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)C1COCC1
• InChI: InChI=1S/C16H18N4O2/c21-16(12-4-7-22-10-12)20-6-3-13-14(9-20)19-15(18-13)11-2-1-5-17-8-11/h1-2,5,8,12H,3-4,6-7,9-10H2,(H,18,19)
• InChIKey: RQOKOABAACOUAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39385232
• LogD (pH = 7.4): -0.2274569
• Log P: -0.22483064
• 摩尔折射率: 91.5424 cm^3
• 极化性: 31.689774 Å^3
• 极化表面积: 71.11 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: -0.02
• LOG S: -2.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2