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

• ChemBase编号: 761056
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(cc1)Cl)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CN1CCc2c(C1c1ccc(nc1)Cl)nc[nH]2)OC
• InChI: InChI=1S/C20H21ClN4O2/c1-26-15-4-5-17(27-2)14(9-15)11-25-8-7-16-19(24-12-23-16)20(25)13-3-6-18(21)22-10-13/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: HAWGJQFIPXBPAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7957067
• LogD (pH = 7.4): 2.5171416
• Log P: 2.560942
• 摩尔折射率: 105.9369 cm^3
• 极化性: 40.476475 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.28
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5