3-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 739701
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c([nH]c2c1CN(CC2)CC(Cc1cc2c(OCO2)cc1)C)c1cnccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-15(9-16-4-5-20-21(10-16)28-14-27-20)12-26-8-6-18-19(13-26)25-22(24-18)17-3-2-7-23-11-17/h2-5,7,10-11,15H,6,8-9,12-14H2,1H3,(H,24,25)
• InChIKey: MOIXHQRHEVNGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.966166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4192845
• LogD (pH = 7.4): 2.2397301
• Log P: 2.8618398
• 摩尔折射率: 117.4826 cm^3
• 极化性: 42.101772 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.81
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5