1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 562628
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(=O)n(c2c(n1C[C@@H](O)CO)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)C[C@H](CO)O)CC
• InChI: InChI=1S/C15H21N3O5/c1-3-10(4-2)18-13-12(5-9(6-16-13)14(21)22)17(15(18)23)7-11(20)8-19/h5-6,10-11,19-20H,3-4,7-8H2,1-2H3,(H,21,22)/t11-/m1/s1
• InChIKey: CXDCFWYMEXWNMQ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(2R)-2,3-dihydroxypropyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7184358
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0135107
• LogD (pH = 7.4): -2.5303037
• Log P: 0.76776695
• 摩尔折射率: 82.1096 cm^3
• 极化性: 31.295658 Å^3
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.04
• 极化表面积: 117.58 Å^2
• 可自由旋转的化学键: 7