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

• ChemBase编号: 725833
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c([nH]c2c1CN(Cc1cc3c(OCCO3)cc1)CC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c([nH]1)CCN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N4O2/c1-2-15(11-21-6-1)20-22-16-5-7-24(13-17(16)23-20)12-14-3-4-18-19(10-14)26-9-8-25-18/h1-4,6,10-11H,5,7-9,12-13H2,(H,22,23)
• InChIKey: NFFBYGTXZRBIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07372374
• LogD (pH = 7.4): 1.4572098
• Log P: 1.6535361
• 摩尔折射率: 108.8455 cm^3
• 极化性: 38.49287 Å^3
• 极化表面积: 63.27 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: 1.75
• LOG S: -2.23
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3