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

• ChemBase编号: 375110
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12C(N(CC3=Cc4c(OC3)ccc(c4)OC)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H22N4O2/c1-27-18-2-3-20-17(11-18)10-15(13-28-20)12-26-9-6-19-21(25-14-24-19)22(26)16-4-7-23-8-5-16/h2-5,7-8,10-11,14,22H,6,9,12-13H2,1H3,(H,24,25)
• InChIKey: WGJCCKVYMWIRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8712638
• LogD (pH = 7.4): 1.7675909
• Log P: 1.827803
• 摩尔折射率: 108.1848 cm^3
• 极化性: 41.330578 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.36
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4