5-[(8-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 324900
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c([nH]cn1)CCN(C2)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H19N3O2/c1-21-16-4-2-3-13-7-12(10-22-17(13)16)8-20-6-5-14-15(9-20)19-11-18-14/h2-4,7,11H,5-6,8-10H2,1H3,(H,18,19)
• InChIKey: BJEXJNAZJXAJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(8-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(8-methoxy-2H-chromen-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.047909494
• LogD (pH = 7.4): 1.0045983
• Log P: 1.1090461
• 摩尔折射率: 85.9838 cm^3
• 极化性: 32.64124 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.09
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3