1-[3-(dimethylamino)propyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 457450
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCCN(C)C)CCOCC
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)CCCN(C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-4-24-9-8-20-14-13(10-12(11-17-14)15(21)22)19(16(20)23)7-5-6-18(2)3/h10-11H,4-9H2,1-3H3,(H,21,22)
• InChIKey: NIMQMLLSQAJFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)propyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylamino)propyl]-3-(2-ethoxyethyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[3-(dimethylamino)propyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7186239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0763488
• LogD (pH = 7.4): -2.0882106
• Log P: -2.072817
• 摩尔折射率: 90.316 cm^3
• 极化性: 34.051865 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.53
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 9