5-[2-(2-oxoazepan-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 438956
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CN1C(=O)CCCCC1
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)CN1CCCCCC1=O
• InChI: InChI=1S/C15H20N4O4/c20-13-4-2-1-3-5-18(13)8-14(21)19-7-11-10(16-9-17-11)6-12(19)15(22)23/h9,12H,1-8H2,(H,16,17)(H,22,23)
• InChIKey: PQFNMWDYOIXPRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6312413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6000159
• LogD (pH = 7.4): -3.8260257
• Log P: -2.5207841
• 摩尔折射率: 80.2294 cm^3
• 极化性: 30.844849 Å^3
• 极化表面积: 106.6 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: 2
• Log P: -0.43
• LOG S: -2.48
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3