2-[2-(aminomethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 352084
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1c1nc2c([nH]1)CCNC2C(=O)O
• InChI: InChI=1S/C14H16N4O2/c15-7-8-3-1-2-4-9(8)13-17-10-5-6-16-12(14(19)20)11(10)18-13/h1-4,12,16H,5-7,15H2,(H,17,18)(H,19,20)
• InChIKey: VAROLTUSJHUZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(aminomethyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-[2-(aminomethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4431294
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.5362616
• LogD (pH = 7.4): -2.782304
• Log P: -2.0415168
• 摩尔折射率: 84.5912 cm^3
• 极化性: 29.361322 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.93
• LOG S: -2.46
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3