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

• ChemBase编号: 850690
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC=C)CC(C)C
• Canonical SMILES: C=CCn1c(=O)n(c2c1cc(cn2)C(=O)O)CC(C)C
• InChI: InChI=1S/C14H17N3O3/c1-4-5-16-11-6-10(13(18)19)7-15-12(11)17(14(16)20)8-9(2)3/h4,6-7,9H,1,5,8H2,2-3H3,(H,18,19)
• InChIKey: HSSSZMDPIGOIRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.718849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46443528
• LogD (pH = 7.4): -1.0525773
• Log P: 2.2453291
• 摩尔折射率: 74.5463 cm^3
• 极化性: 27.883194 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.54
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 5