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

• ChemBase编号: 421907
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(N1CCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(N1CCCC1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)10-22-16-15(8-14(9-19-16)17(23)24)21(18(22)25)11-13(3)20-6-4-5-7-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,23,24)
• InChIKey: QBOQTZNHDOEJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-2-oxo-1-[2-(pyrrolidin-1-yl)propyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-methylpropyl)-2-oxo-1-[2-(pyrrolidin-1-yl)propyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-isobutyl-2-oxo-1-(2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5533412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3715488
• LogD (pH = 7.4): -0.42965025
• Log P: -0.37066182
• 摩尔折射率: 95.3625 cm^3
• 极化性: 36.27592 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6