methyl 4-(2,3,4-trimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate hydrochloride

• ChemBase编号: 190103
• 分子式: C17H22ClN3O5
• 平均质量: 383.82668
• 单一同位素质量: 383.1247985
• SMILES: C1(c2c(nc[nH]2)CC(N1)C(=O)OC)c1c(c(c(cc1)OC)OC)OC.Cl
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2C(N1)c1ccc(c(c1OC)OC)OC.Cl
• InChI: InChI=1S/C17H21N3O5.ClH/c1-22-12-6-5-9(15(23-2)16(12)24-3)13-14-10(18-8-19-14)7-11(20-13)17(21)25-4;/h5-6,8,11,13,20H,7H2,1-4H3,(H,18,19);1H
• InChIKey: TZAQGLMPMYMECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2,3,4-trimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate hydrochloride
• IUPAC传统名: methyl 4-(2,3,4-trimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate hydrochloride

登记号

• PubChem SID: 164246013
• PubChem CID: 52993677

理论计算性质

• Acid pKa: 12.120864
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.020870565
• LogD (pH = 7.4): 0.53031623
• Log P: 0.54989773
• 摩尔折射率: 89.1415 cm^3
• 极化性: 35.110306 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds