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

• ChemBase编号: 658408
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nc(sc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1csc(n1)C)C
• InChI: InChI=1S/C16H18N4O3S/c1-9(2)6-20-14-13(4-11(5-17-14)15(21)22)19(16(20)23)7-12-8-24-10(3)18-12/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)
• InChIKey: ACAWCMMCJAIZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4818175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32130262
• LogD (pH = 7.4): -1.1919819
• Log P: 1.4207319
• 摩尔折射率: 89.1231 cm^3
• 极化性: 33.63281 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5