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

• ChemBase编号: 698482
• 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)c(OC)ccc4)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C22H22N4O2/c1-27-19-6-2-4-16-10-15(13-28-22(16)19)12-26-9-7-18-20(25-14-24-18)21(26)17-5-3-8-23-11-17/h2-6,8,10-11,14,21H,7,9,12-13H2,1H3,(H,24,25)
• InChIKey: MKNGBIBNFWXGDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90604293
• LogD (pH = 7.4): 1.77049
• Log P: 1.827803
• 摩尔折射率: 108.1848 cm^3
• 极化性: 41.333313 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: 1.89
• LOG S: -2.24
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4