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

• ChemBase编号: 695549
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c([nH]c2c1CN(Cc1c(cc3c(c1)OCO3)OC)CC2)c1cnccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-25-17-8-19-18(26-12-27-19)7-14(17)10-24-6-4-15-16(11-24)23-20(22-15)13-3-2-5-21-9-13/h2-3,5,7-9H,4,6,10-12H2,1H3,(H,22,23)
• InChIKey: GOPZRQKUFNVADE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88088614
• LogD (pH = 7.4): 1.5827742
• Log P: 1.6059657
• 摩尔折射率: 110.1182 cm^3
• 极化性: 39.166084 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: 1.86
• LOG S: -2.44
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4