5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 339190
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1Cc2nc[nH]c2CC1C(=O)O)NCc1cccs1
• InChI: InChI=1S/C14H16N4O3S/c19-13(15-5-9-2-1-3-22-9)7-18-6-11-10(16-8-17-11)4-12(18)14(20)21/h1-3,8,12H,4-7H2,(H,15,19)(H,16,17)(H,20,21)
• InChIKey: VIBDCSJVJRFXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.185594
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4622064
• LogD (pH = 7.4): -2.6872573
• Log P: -1.3822714
• 摩尔折射率: 80.4667 cm^3
• 极化性: 30.89874 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -5.07
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5