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

• ChemBase编号: 489660
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(nc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C21H23N5O3/c27-21(28)19-18-17(22-13-23-18)5-6-26(19)12-15-11-14-3-1-2-4-16(14)24-20(15)25-7-9-29-10-8-25/h1-4,11,13,19H,5-10,12H2,(H,22,23)(H,27,28)
• InChIKey: WMYACSLSPPOUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0091624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.10746431
• LogD (pH = 7.4): -0.2797703
• Log P: 0.011539069
• 摩尔折射率: 108.6614 cm^3
• 极化性: 42.24464 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -1.22
• LOG S: -3.1
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4