5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 652511
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(OCCN2CCOCC2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c25-20(26)19-18-17(21-14-22-18)4-5-24(19)13-15-2-1-3-16(12-15)28-11-8-23-6-9-27-10-7-23/h1-3,12,14,19H,4-11,13H2,(H,21,22)(H,25,26)
• InChIKey: CADHHKUHJRZVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{3-[2-(4-morpholinyl)ethoxy]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.78029513
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3304389
• LogD (pH = 7.4): -1.3743631
• Log P: -1.3026214
• 摩尔折射率: 104.4803 cm^3
• 极化性: 40.41004 Å^3
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.39
• LOG S: -3.75
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 7