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

• ChemBase编号: 546876
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-25-16-7-14(8-17-20(16)27-12-26-17)19-18-15(22-11-23-18)4-6-24(19)10-13-3-2-5-21-9-13/h2-3,5,7-9,11,19H,4,6,10,12H2,1H3,(H,22,23)
• InChIKey: LLKRLROAJQUILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60660595
• LogD (pH = 7.4): 1.461583
• Log P: 1.5176249
• 摩尔折射率: 99.3745 cm^3
• 极化性: 38.49665 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.39
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4