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

• ChemBase编号: 680192
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: C1(c2c([nH]cn2)CCN1Cc1oc(CN(S(=O)(=O)C)C)cc1)C(=O)O
• Canonical SMILES: CN(S(=O)(=O)C)Cc1ccc(o1)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C15H20N4O5S/c1-18(25(2,22)23)7-10-3-4-11(24-10)8-19-6-5-12-13(17-9-16-12)14(19)15(20)21/h3-4,9,14H,5-8H2,1-2H3,(H,16,17)(H,20,21)
• InChIKey: LQOBNAOQTKVLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8441174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9732344
• LogD (pH = 7.4): -3.2518733
• Log P: -2.879449
• 摩尔折射率: 89.6068 cm^3
• 极化性: 35.03093 Å^3
• 极化表面积: 119.74 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: 7
• 质子供体: 2
• Log P: -1.11
• LOG S: -4.32
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 5