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

• ChemBase编号: 487009
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cnc(nc1)N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H20N6O3/c23-15(24)14-13-12(19-10-20-13)1-2-22(14)9-11-7-17-16(18-8-11)21-3-5-25-6-4-21/h7-8,10,14H,1-6,9H2,(H,19,20)(H,23,24)
• InChIKey: YOTXMLBYYPVAIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.043342315
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7159196
• LogD (pH = 7.4): -2.2107038
• Log P: -1.6665967
• 摩尔折射率: 91.0369 cm^3
• 极化性: 33.93977 Å^3
• 极化表面积: 107.47 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: 7
• 质子供体: 2
• Log P: -1.35
• LOG S: -3.94
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 4