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

• ChemBase编号: 648557
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12C(N(Cc3cc4c(OCCO4)cc3)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N4O2/c1-2-7-21-16(3-1)20-19-15(22-13-23-19)6-8-24(20)12-14-4-5-17-18(11-14)26-10-9-25-17/h1-5,7,11,13,20H,6,8-10,12H2,(H,22,23)
• InChIKey: NIPKPMXWPGRYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9194765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1290339
• LogD (pH = 7.4): 1.9046975
• Log P: 1.9510455
• 摩尔折射率: 97.7298 cm^3
• 极化性: 37.813763 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: 0.59
• LOG S: -0.94
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3