5-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 589277
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CSCCN1CCCC1
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)CSCCN1CCCC1
• InChI: InChI=1S/C15H22N4O3S/c20-14(9-23-6-5-18-3-1-2-4-18)19-8-12-11(16-10-17-12)7-13(19)15(21)22/h10,13H,1-9H2,(H,16,17)(H,21,22)
• InChIKey: HNYDIXZZMMSBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1362786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9465454
• LogD (pH = 7.4): -3.4381394
• Log P: -3.4548469
• 摩尔折射率: 88.6754 cm^3
• 极化性: 34.153507 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.15
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6